diff --git "a/data/llm_benchmarks/l1_mcq.jsonl" "b/data/llm_benchmarks/l1_mcq.jsonl" new file mode 100644--- /dev/null +++ "b/data/llm_benchmarks/l1_mcq.jsonl" @@ -0,0 +1,1942 @@ +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1-((3aR,7aR)-1-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-tetrahydro-1H-pyrrolo[2,3-c]pyridin-6(2H,7H,7aH)-yl)prop-2-en-1-one", "compound_smiles": "C=CC(=O)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1", "compound_inchikey": "PGGMDGBYOJHPIX-AAEUAGOBSA-N", "target_uniprot": "P23458", "target_gene": "JAK1", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: JAK3", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-((3aR,7aR)-1-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-tetrahydro-1H-pyrrolo[2,3-c]pyridin-6(2H,7H,7aH)-yl)prop-2-en-1-one\nSMILES: C=CC(=O)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1\nTarget: JAK1 (P23458), kinase\nContext: Known active against: JAK3\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0000"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "PHENETHYLAMINE", "compound_smiles": "NCCc1ccccc1", "compound_inchikey": "BHHGXPLMPWCGHP-UHFFFAOYSA-N", "target_uniprot": "Q96RJ0", "activity_type": "EC50", "activity_value_nm": 15.0, "pchembl_value": 7.82, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: PHENETHYLAMINE\nSMILES: NCCc1ccccc1\nTarget: Q96RJ0, protein\nActivity: EC50 = 15.0 nM (pChEMBL 7.82)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0001"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "4-[(4-Furan-3-yl-3-hydroxy-benzylamino)-methylene]-6-iodo-4Hisoquinoline-1,3-dione", "compound_smiles": "O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccoc2)c(O)c1", "compound_inchikey": "CUISPPCDYZFGCY-ZDLGFXPLSA-N", "target_uniprot": "P06400", "activity_type": "IC50", "activity_value_nm": 610.0, "pchembl_value": 6.21, "publication_year": 2009, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-[(4-Furan-3-yl-3-hydroxy-benzylamino)-methylene]-6-iodo-4Hisoquinoline-1,3-dione\nSMILES: O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccoc2)c(O)c1\nTarget: P06400, protein\nActivity: IC50 = 610.0 nM (pChEMBL 6.21)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0002"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US10214492, Example 163::US11292767, Example 163", "compound_smiles": "CCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3-c3ccccc3N(C)C)cc21", "compound_inchikey": "DHWMUPNJYPGVFA-UHFFFAOYSA-N", "target_uniprot": "P53985", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US10214492, Example 163::US11292767, Example 163\nSMILES: CCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3-c3ccccc3N(C)C)cc21\nTarget: P53985, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0003"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", "compound_inchikey": "ZCCPLJOKGAACRT-UHFFFAOYSA-N", "target_uniprot": "P01889", "activity_type": "Kd", "activity_value_nm": 9.821, "pchembl_value": 8.01, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C\nTarget: P01889, protein\nActivity: Kd = 9.8 nM (pChEMBL 8.01)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0004"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "ADL-5859", "compound_smiles": "CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1", "compound_inchikey": "OPIKUXLJQFYMSC-UHFFFAOYSA-N", "target_uniprot": "Q92551", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: ADL-5859\nSMILES: CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1\nTarget: Q92551, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0005"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "FGF401", "compound_smiles": "COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N", "compound_inchikey": "BHKDKKZMPODMIQ-UHFFFAOYSA-N", "target_uniprot": "O96028", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: FGF401\nSMILES: COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N\nTarget: O96028, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0006"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-Hexanamido-9-propionamido-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid", "compound_smiles": "CCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)CC)OC(C(=O)O)=C[C@@H]1O", "compound_inchikey": "BXWKDOUSCPSWBI-NHNREYNESA-N", "target_uniprot": "Q9Y3R4", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.048585830186892, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-Hexanamido-9-propionamido-2,6-anhydro-3,5-dideoxy-D-glycero-D-galacto-non-2-enonic acid\nSMILES: CCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)CC)OC(C(=O)O)=C[C@@H]1O\nTarget: Q9Y3R4, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0007"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "937174-76-0", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-UHFFFAOYSA-N", "target_uniprot": "Q9UPE1", "target_gene": "SRPK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 937174-76-0\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21\nTarget: SRPK3 (Q9UPE1), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0008"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-(4-Bromo-phenoxy)-thieno[2,3-c]pyridine-2-carboxylic acid amide", "compound_smiles": "NC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1", "compound_inchikey": "SPOBBSBKXJKGBG-UHFFFAOYSA-N", "target_uniprot": "P19320", "activity_type": "IC50", "activity_value_nm": 7.0, "pchembl_value": 8.15, "publication_year": 2001, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-(4-Bromo-phenoxy)-thieno[2,3-c]pyridine-2-carboxylic acid amide\nSMILES: NC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1\nTarget: P19320, protein\nActivity: IC50 = 7.0 nM (pChEMBL 8.15)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0009"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N'-[3-fluoro-5-(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine", "compound_smiles": "[2H]C([2H])([2H])Oc1cc(F)cc(N(CCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", "compound_inchikey": "AJGWZFROWJUKON-BMSJAHLVSA-N", "target_uniprot": "P36888", "target_gene": "FLT3", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 2, "active_context": "Known active against: FGFR2, FGFR4", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N'-[3-fluoro-5-(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine\nSMILES: [2H]C([2H])([2H])Oc1cc(F)cc(N(CCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1\nTarget: FLT3 (P36888), kinase\nContext: Known active against: FGFR2, FGFR4\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0010"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "MMV1689702", "compound_smiles": "c1ccc(-c2cc(N3CCCCCC3)n[nH]2)cc1", "compound_inchikey": "SUFJAXJRRCSGPV-UHFFFAOYSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: MMV1689702\nSMILES: c1ccc(-c2cc(N3CCCCCC3)n[nH]2)cc1\nTarget: P42858, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0011"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "1-[6-(2,6-Dichloro-phenyl)-2-(4-diethylamino-butylamino)-pyrido[2,3-d]pyrimidin-7-yl]-3-ethyl-urea", "compound_smiles": "CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl", "compound_inchikey": "GCTRVFZGBTUDPW-UHFFFAOYSA-N", "target_uniprot": "P11802", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: SRC, FGFR1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-[6-(2,6-Dichloro-phenyl)-2-(4-diethylamino-butylamino)-pyrido[2,3-d]pyrimidin-7-yl]-3-ethyl-urea\nSMILES: CCNC(=O)Nc1nc2nc(NCCCCN(CC)CC)ncc2cc1-c1c(Cl)cccc1Cl\nTarget: P11802, protein\nContext: Known active against: SRC, FGFR1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0012"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-(2,4-Dichloro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene", "compound_smiles": "CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3Cl)CC3(CC3)C2)cc1", "compound_inchikey": "LJZFPISJJGQZOB-UHFFFAOYSA-N", "target_uniprot": "P23219", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 1996, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-(2,4-Dichloro-phenyl)-6-(4-methanesulfonyl-phenyl)-spiro[2.4]hept-5-ene\nSMILES: CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3Cl)CC3(CC3)C2)cc1\nTarget: P23219, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0013"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Neratinib", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C", "compound_inchikey": "JWNPDZNEKVCWMY-UHFFFAOYSA-N", "target_uniprot": "Q9BRS2", "target_gene": "RIOK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Neratinib\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C\nTarget: RIOK1 (Q9BRS2), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0014"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US10112926, Example 23b", "compound_smiles": "Cc1cc(-c2cc(-c3cc(S(=O)(=O)NC[C@H]4CCCOC4)ccc3C)cnc2N)on1", "compound_inchikey": "AQPXZIOUXMMPJH-MRXNPFEDSA-N", "target_uniprot": "Q8NEB9", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US10112926, Example 23b\nSMILES: Cc1cc(-c2cc(-c3cc(S(=O)(=O)NC[C@H]4CCCOC4)ccc3C)cnc2N)on1\nTarget: Q8NEB9, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0015"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID862800", "compound_smiles": "CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1", "compound_inchikey": "YQLYKVRHTNDWJG-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 3, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID862800\nSMILES: CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1\nTarget: P63092, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0016"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Flavopiridol", "compound_smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-UHFFFAOYSA-N", "target_uniprot": "O15197", "target_gene": "EPHB6", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Flavopiridol\nSMILES: CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1\nTarget: EPHB6 (O15197), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0017"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "cis-5-(4-chlorophenyl)-3-(2-isopropyltetrahydro-2H-pyran-4-yl)-1-(2-methoxyphenyl)-1H-pyrazole", "compound_smiles": "COc1ccccc1-n1nc([C@@H]2CCO[C@H](C(C)C)C2)cc1-c1ccc(Cl)cc1", "compound_inchikey": "VTJFSPOVFGEZFH-KOSHJBKYSA-N", "target_uniprot": "Q00975", "activity_type": "IC50", "activity_value_nm": 7.0, "pchembl_value": 8.15, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: cis-5-(4-chlorophenyl)-3-(2-isopropyltetrahydro-2H-pyran-4-yl)-1-(2-methoxyphenyl)-1H-pyrazole\nSMILES: COc1ccccc1-n1nc([C@@H]2CCO[C@H](C(C)C)C2)cc1-c1ccc(Cl)cc1\nTarget: Q00975, protein\nActivity: IC50 = 7.0 nM (pChEMBL 8.15)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0018"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "5-(2-aminoethyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine", "compound_smiles": "NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21", "compound_inchikey": "JPOSFPUHBHRUAX-UHFFFAOYSA-N", "target_uniprot": "O15530", "activity_type": "Ki", "activity_value_nm": 19.95, "pchembl_value": 7.7, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PDPK1", "target_family": "kinase", "context_text": "Compound: 5-(2-aminoethyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine\nSMILES: NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21\nTarget: PDPK1 (O15530), kinase\nActivity: Ki = 19.9 nM (pChEMBL 7.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0019"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-(((2-Ethoxy-4-oxochroman-3-ylidene)methyl)amino)-N-(thiazol-2-yl)benzenesulfonamide", "compound_smiles": "CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1", "compound_inchikey": "HMPQCFVVEJYFHQ-LGMDPLHJSA-N", "target_uniprot": "P00918", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2015, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-(((2-Ethoxy-4-oxochroman-3-ylidene)methyl)amino)-N-(thiazol-2-yl)benzenesulfonamide\nSMILES: CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1\nTarget: P00918, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0020"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "DNDI1417085", "compound_smiles": "COc1ccc(C(=N)NOC(=O)c2cccs2)cc1", "compound_inchikey": "OJNIWUCWEBOZLJ-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: DNDI1417085\nSMILES: COc1ccc(C(=N)NOC(=O)c2cccs2)cc1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0021"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-Amino-4-{1-[(carboxy-phenyl-methyl)-carbamoyl]-2-hexylsulfanyl-ethylcarbamoyl}-butyric acid", "compound_smiles": "CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NC(C(=O)O)c1ccccc1", "compound_inchikey": "KSYDBQODTVRPAE-UHFFFAOYSA-N", "target_uniprot": "P09488", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.388608071640132, "publication_year": 1994, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-Amino-4-{1-[(carboxy-phenyl-methyl)-carbamoyl]-2-hexylsulfanyl-ethylcarbamoyl}-butyric acid\nSMILES: CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NC(C(=O)O)c1ccccc1\nTarget: P09488, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0022"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-(4-(2,4-difluorobenzyloxy)phenyl)quinazolin-4(3H)-one", "compound_smiles": "O=c1[nH]c(-c2ccc(OCc3ccc(F)cc3F)cc2)nc2ccccc12", "compound_inchikey": "JHDBNFXRMWLNDK-UHFFFAOYSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(4-(2,4-difluorobenzyloxy)phenyl)quinazolin-4(3H)-one\nSMILES: O=c1[nH]c(-c2ccc(OCc3ccc(F)cc3F)cc2)nc2ccccc12\nTarget: P08684, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0023"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(S)-N-(4-Bromo-3-((3-methylpyrrolidin-1-yl)sulfonyl)phenyl)-2-(4,5-dimethyl-1H-1,2,3-triazol-1-yl)acetamide", "compound_smiles": "Cc1nnn(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C)C3)c2)c1C", "compound_inchikey": "DHJOUSQCTTXASM-NSHDSACASA-N", "target_uniprot": "Q9BXF3", "activity_type": "IC50", "activity_value_nm": 1000.0, "pchembl_value": 6.0, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-N-(4-Bromo-3-((3-methylpyrrolidin-1-yl)sulfonyl)phenyl)-2-(4,5-dimethyl-1H-1,2,3-triazol-1-yl)acetamide\nSMILES: Cc1nnn(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C)C3)c2)c1C\nTarget: Q9BXF3, protein\nActivity: IC50 = 1000.0 nM (pChEMBL 6.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0024"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "VARLITINIB", "compound_smiles": "C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1", "compound_inchikey": "UWXSAYUXVSFDBQ-CYBMUJFWSA-N", "target_uniprot": "P09619", "target_gene": "PDGFRB", "target_family": "kinase", "num_active_targets": 6, "num_inactive_targets": 10, "active_context": "Known active against: ERBB2, EGFR, RIPK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: VARLITINIB\nSMILES: C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1\nTarget: PDGFRB (P09619), kinase\nContext: Known active against: ERBB2, EGFR, RIPK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0025"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "GDC-0879", "compound_smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "compound_inchikey": "DEZZLWQELQORIU-UHFFFAOYSA-N", "target_uniprot": "O00444", "target_gene": "PLK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: GDC-0879\nSMILES: OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1\nTarget: PLK4 (O00444), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0026"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "S-(5-(Pyridin-3-yl)furan-2-yl)methyl ethanethioate", "compound_smiles": "CC(=O)SCc1ccc(-c2cccnc2)o1", "compound_inchikey": "RZXSREPAAUXUKM-UHFFFAOYSA-N", "target_uniprot": "P05181", "activity_type": "Ki", "activity_value_nm": 200.0, "pchembl_value": 6.7, "publication_year": 2006, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: S-(5-(Pyridin-3-yl)furan-2-yl)methyl ethanethioate\nSMILES: CC(=O)SCc1ccc(-c2cccnc2)o1\nTarget: P05181, protein\nActivity: Ki = 200.0 nM (pChEMBL 6.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0027"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905168", "compound_smiles": "Clc1csc2ncnc(Nc3ccccc3)c12", "compound_inchikey": "OBHNPUMYQHGYJJ-UHFFFAOYSA-N", "target_uniprot": "Q16644", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905168\nSMILES: Clc1csc2ncnc(Nc3ccccc3)c12\nTarget: Q16644, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0028"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4'-[3-(4-Amino-piperidin-1-yl)-propoxy]-biphenyl-4-carbonitrile", "compound_smiles": "N#Cc1ccc(-c2ccc(OCCCN3CCC(N)CC3)cc2)cc1", "compound_inchikey": "GRJGKRWJSKONHR-UHFFFAOYSA-N", "target_uniprot": "Q9Y5N1", "activity_type": "Ki", "activity_value_nm": 199.53, "pchembl_value": 6.7, "publication_year": 2002, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4'-[3-(4-Amino-piperidin-1-yl)-propoxy]-biphenyl-4-carbonitrile\nSMILES: N#Cc1ccc(-c2ccc(OCCCN3CCC(N)CC3)cc2)cc1\nTarget: Q9Y5N1, protein\nActivity: Ki = 199.5 nM (pChEMBL 6.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0029"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Axitinib", "compound_smiles": "CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1", "compound_inchikey": "RITAVMQDGBJQJZ-UHFFFAOYSA-N", "target_uniprot": "P28482", "target_gene": "ERK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Axitinib\nSMILES: CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1\nTarget: ERK2 (P28482), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0030"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "PHA-665752", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1CN1CCCC1", "compound_inchikey": "OYONTEXKYJZFHA-UHFFFAOYSA-N", "target_uniprot": "P31749", "target_gene": "AKT1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: PHA-665752\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1CN1CCCC1\nTarget: AKT1 (P31749), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0031"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "HARMAN", "compound_smiles": "Cc1nccc2c1[nH]c1ccccc12", "compound_inchikey": "PSFDQSOCUJVVGF-UHFFFAOYSA-N", "target_uniprot": "P01215", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: HARMAN\nSMILES: Cc1nccc2c1[nH]c1ccccc12\nTarget: P01215, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0032"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4256604", "compound_smiles": "Oc1ccccc1C1=Nc2ccccc2N=C(c2ccco2)C1", "compound_inchikey": "HXZRSRJPFKPHKZ-UHFFFAOYSA-N", "target_uniprot": "P04637", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4256604\nSMILES: Oc1ccccc1C1=Nc2ccccc2N=C(c2ccco2)C1\nTarget: P04637, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0033"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide", "compound_smiles": "NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl", "compound_inchikey": "RKUKAACYUCUJEE-UHFFFAOYSA-N", "target_uniprot": "P51955", "target_gene": "NEK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-(2-aminopyrimidin-4-yl)-2-(2,4-dichlorophenyl)-1H-pyrrole-3-carboxamide\nSMILES: NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl\nTarget: NEK2 (P51955), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0034"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-(8-Methyl-3-(2-methylthiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-(thiophen-2-yl)-phenyl)methanone", "compound_smiles": "Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1", "compound_inchikey": "BWTVMVHFJRFVFO-CYBMUJFWSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-(8-Methyl-3-(2-methylthiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)(4-(thiophen-2-yl)-phenyl)methanone\nSMILES: Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1\nTarget: Q12809, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0035"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904557", "compound_smiles": "COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3C)cc2)c1", "compound_inchikey": "YPJJSXBVVGPFHA-UHFFFAOYSA-N", "target_uniprot": "P51955", "target_gene": "NEK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904557\nSMILES: COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3C)cc2)c1\nTarget: NEK2 (P51955), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0036"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "2-(4-methylpyrimidin-2-yl)benzo[d]isothiazol-3(2H)-one", "compound_smiles": "Cc1ccnc(-n2sc3ccccc3c2=O)n1", "compound_inchikey": "IXQZKZKVGGJPMS-UHFFFAOYSA-N", "target_uniprot": "P10696", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(4-methylpyrimidin-2-yl)benzo[d]isothiazol-3(2H)-one\nSMILES: Cc1ccnc(-n2sc3ccccc3c2=O)n1\nTarget: P10696, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0037"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24806624", "compound_smiles": "CC(C)CC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N", "compound_inchikey": "NKXZWESSZPJHOG-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24806624\nSMILES: CC(C)CC(C(=O)NC1CCCC1)N(Cc1ccc2c(c1)OCO2)C(=O)c1snc(C(N)=O)c1N\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0038"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(2S,5S,14S)-14-amino-5-benzyl-15-(4-hydroxyphenyl)-2-(2-(methylthio)ethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecan-1-oic acid", "compound_smiles": "CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O", "compound_inchikey": "YFGBQHOOROIVKG-FKBYEOEOSA-N", "target_uniprot": "P46063", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (2S,5S,14S)-14-amino-5-benzyl-15-(4-hydroxyphenyl)-2-(2-(methylthio)ethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecan-1-oic acid\nSMILES: CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O\nTarget: P46063, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0039"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "N-(4-(biphenyl-4-yl)thiazol-2-yl)-2-methoxyacetamide", "compound_smiles": "COCC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1", "compound_inchikey": "YMWITJHFEKSYND-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(4-(biphenyl-4-yl)thiazol-2-yl)-2-methoxyacetamide\nSMILES: COCC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0040"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "N-[(4-{(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)-1H-pyrazol-1-yl]ethyl}-phenyl)carbonyl]-beta-alanine", "compound_smiles": "Cc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1", "compound_inchikey": "KNTOEHKTBLUGLN-FQEVSTJZSA-N", "target_uniprot": "P48546", "activity_type": "IC50", "activity_value_nm": 753.0, "pchembl_value": 6.12, "publication_year": 2012, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-[(4-{(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methylnaphthalen-2-yl)-1H-pyrazol-1-yl]ethyl}-phenyl)carbonyl]-beta-alanine\nSMILES: Cc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1\nTarget: P48546, protein\nActivity: IC50 = 753.0 nM (pChEMBL 6.12)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0041"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26514046", "compound_smiles": "CSc1nnc(-c2ccco2)c(-c2ccco2)n1", "compound_inchikey": "SERAYZIPJKSYSO-UHFFFAOYSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26514046\nSMILES: CSc1nnc(-c2ccco2)c(-c2ccco2)n1\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0042"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "SID103904657", "compound_smiles": "NCCC(C(=O)Nc1ccc2[nH]ncc2c1)c1ccc(Cl)c(Cl)c1", "compound_inchikey": "XYZNKCSDQRKAFR-UHFFFAOYSA-N", "target_uniprot": "Q9HBY8", "activity_type": "Ki", "activity_value_nm": 19.95, "pchembl_value": 7.7, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SID103904657\nSMILES: NCCC(C(=O)Nc1ccc2[nH]ncc2c1)c1ccc(Cl)c(Cl)c1\nTarget: Q9HBY8, protein\nActivity: Ki = 19.9 nM (pChEMBL 7.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0043"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "SID103904195", "compound_smiles": "NC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1", "compound_inchikey": "PCQMERRARZKTPW-UHFFFAOYSA-N", "target_uniprot": "P52333", "activity_type": "Ki", "activity_value_nm": 125.89, "pchembl_value": 6.9, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "JAK3", "target_family": "kinase", "context_text": "Compound: SID103904195\nSMILES: NC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1\nTarget: JAK3 (P52333), kinase\nActivity: Ki = 125.9 nM (pChEMBL 6.90)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0044"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24780000", "compound_smiles": "O=C(O)c1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1", "compound_inchikey": "OBZOHUUBODHUOT-RQZCQDPDSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24780000\nSMILES: O=C(O)c1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0045"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "SID103904419", "compound_smiles": "O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCCC4=O)c3)n2)c1)c1c(F)cccc1F", "compound_inchikey": "SRUYMJRFVGLQDV-UHFFFAOYSA-N", "target_uniprot": "O95819", "activity_type": "Ki", "activity_value_nm": 100.0, "pchembl_value": 7.0, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "MAP4K4", "target_family": "kinase", "context_text": "Compound: SID103904419\nSMILES: O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCCC4=O)c3)n2)c1)c1c(F)cccc1F\nTarget: MAP4K4 (O95819), kinase\nActivity: Ki = 100.0 nM (pChEMBL 7.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0046"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID46500598", "compound_smiles": "CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1CCCCCC(=O)O", "compound_inchikey": "NHDLAUKETGEFCG-UHFFFAOYSA-N", "target_uniprot": "P11308", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID46500598\nSMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1CCCCCC(=O)O\nTarget: P11308, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0047"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "HALOFANTRINE HYDROCHLORIDE", "compound_smiles": "CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl", "compound_inchikey": "WANGFTDWOFGECH-UHFFFAOYSA-N", "target_uniprot": "P61088", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 20 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: HALOFANTRINE HYDROCHLORIDE\nSMILES: CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12.Cl\nTarget: P61088, protein\nResult: Best measurement: 20 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0048"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID3717810", "compound_smiles": "O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccncc1", "compound_inchikey": "WWHAQTXUFGXWME-UHFFFAOYSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID3717810\nSMILES: O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccncc1\nTarget: Q99700, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0049"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "1-(3-((3,5-dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)propyl)piperidine-3-carboxamide", "compound_smiles": "COc1cc(OC)cc(N(CCCN2CCCC(C(N)=O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", "compound_inchikey": "DPRCWKSNIPIOOK-UHFFFAOYSA-N", "target_uniprot": "P22607", "target_gene": "FGFR3", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: FGFR4, FGFR2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-(3-((3,5-dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)propyl)piperidine-3-carboxamide\nSMILES: COc1cc(OC)cc(N(CCCN2CCCC(C(N)=O)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1\nTarget: FGFR3 (P22607), kinase\nContext: Known active against: FGFR4, FGFR2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0050"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "RG-547", "compound_smiles": "COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N", "compound_inchikey": "JRNJNYBQQYBCLE-UHFFFAOYSA-N", "target_uniprot": "Q96Q40", "activity_type": "Kd", "activity_value_nm": 7.2, "pchembl_value": 8.14, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PFTAIRE2", "target_family": "kinase", "context_text": "Compound: RG-547\nSMILES: COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N\nTarget: PFTAIRE2 (Q96Q40), kinase\nActivity: Kd = 7.2 nM (pChEMBL 8.14)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0051"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(Dodecahydro-carbazol-9-yl)-((1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthren-1-yl)-methanone", "compound_smiles": "C[C@]1(C(=O)N2C3CCCCC3C3CCCCC32)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12", "compound_inchikey": "QBUILYGRQMFSAV-MCUVCGQJSA-N", "target_uniprot": "P55055", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (Dodecahydro-carbazol-9-yl)-((1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthren-1-yl)-methanone\nSMILES: C[C@]1(C(=O)N2C3CCCCC3C3CCCCC32)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12\nTarget: P55055, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0052"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "(E)-3-(4-methoxyphenylimino)indolin-2-one", "compound_smiles": "COc1ccc(/N=C2\\C(=O)Nc3ccccc32)cc1", "compound_inchikey": "PXSATUQXASGWQE-UHFFFAOYSA-N", "target_uniprot": "P10696", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (E)-3-(4-methoxyphenylimino)indolin-2-one\nSMILES: COc1ccc(/N=C2\\C(=O)Nc3ccccc32)cc1\nTarget: P10696, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0053"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "UPROSERTIB", "compound_smiles": "Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl", "compound_inchikey": "AXTAPYRUEKNRBA-JTQLQIEISA-N", "target_uniprot": "P54819", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: UPROSERTIB\nSMILES: Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl\nTarget: P54819, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0054"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Flavopiridol", "compound_smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-UHFFFAOYSA-N", "target_uniprot": "P28482", "target_gene": "ERK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Flavopiridol\nSMILES: CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1\nTarget: ERK2 (P28482), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0055"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "N-(N-(adamantan-1-yl)-6-hexanamide)-L-ido-1-deoxynojirimycin", "compound_smiles": "O=C(CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)NC12CC3CC(CC(C3)C1)C2", "compound_inchikey": "XWORIPUWULNBFL-ZCRDLLLKSA-N", "target_uniprot": "Q16739", "activity_type": "IC50", "activity_value_nm": 400.0, "pchembl_value": 6.4, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-(N-(adamantan-1-yl)-6-hexanamide)-L-ido-1-deoxynojirimycin\nSMILES: O=C(CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)NC12CC3CC(CC(C3)C1)C2\nTarget: Q16739, protein\nActivity: IC50 = 400.0 nM (pChEMBL 6.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0056"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID845880", "compound_smiles": "COc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1", "compound_inchikey": "UCTWNTJVBMCDCG-UHFFFAOYSA-N", "target_uniprot": "O75604", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID845880\nSMILES: COc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1\nTarget: O75604, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0057"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID842936", "compound_smiles": "CCN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O", "compound_inchikey": "BVLQERVJVNXVJB-UHFFFAOYSA-N", "target_uniprot": "O75604", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID842936\nSMILES: CCN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(C)(=O)=O\nTarget: O75604, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0058"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-(5-Phenylthiophen-2-yl)isobenzofuran-1(3H)-one", "compound_smiles": "O=C1OCc2cc(-c3ccc(-c4ccccc4)s3)ccc21", "compound_inchikey": "FHXCKAKIBCYHMZ-UHFFFAOYSA-N", "target_uniprot": "P14222", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.7", "pchembl_value": 4.698970004336019, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-(5-Phenylthiophen-2-yl)isobenzofuran-1(3H)-one\nSMILES: O=C1OCc2cc(-c3ccc(-c4ccccc4)s3)ccc21\nTarget: P14222, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.7\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0059"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(E)-6-(3,4-Dimethoxyphenyl)-4-oxohex-5-enoic acid ethanolamide", "compound_smiles": "COc1ccc(/C=C/C(=O)CCC(=O)NCCO)cc1OC", "compound_inchikey": "SYNHSNBHAZTNRH-HWKANZROSA-N", "target_uniprot": "P34972", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (E)-6-(3,4-Dimethoxyphenyl)-4-oxohex-5-enoic acid ethanolamide\nSMILES: COc1ccc(/C=C/C(=O)CCC(=O)NCCO)cc1OC\nTarget: P34972, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0060"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22412708", "compound_smiles": "COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1", "compound_inchikey": "VFSOHMZICXMFJU-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22412708\nSMILES: COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0061"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "[((3S,1'S)-3-Amino-3-carboxy)propyl][(3-fluoro-4-hydroxy-5-nitrophenyl)hydroxymethyl]phosphinic Acid", "compound_smiles": "N[C@@H](CCP(=O)(O)[C@H](O)c1cc(F)c(O)c([N+](=O)[O-])c1)C(=O)O", "compound_inchikey": "XLCBJZCNPXZIGH-CPCISQLKSA-N", "target_uniprot": "O15303", "activity_type": "EC50", "activity_value_nm": 760.0, "pchembl_value": 6.12, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: [((3S,1'S)-3-Amino-3-carboxy)propyl][(3-fluoro-4-hydroxy-5-nitrophenyl)hydroxymethyl]phosphinic Acid\nSMILES: N[C@@H](CCP(=O)(O)[C@H](O)c1cc(F)c(O)c([N+](=O)[O-])c1)C(=O)O\nTarget: O15303, protein\nActivity: EC50 = 760.0 nM (pChEMBL 6.12)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0062"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Tert-Butyl-6,6-dimethyl-2-(3-phenylthioureido)-6,7-dihydro-4H-thieno[3,2-c]pyran-3-carboxylate", "compound_smiles": "CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1COC(C)(C)C2", "compound_inchikey": "ITEKWXIXZAPHLA-UHFFFAOYSA-N", "target_uniprot": "P25025", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Tert-Butyl-6,6-dimethyl-2-(3-phenylthioureido)-6,7-dihydro-4H-thieno[3,2-c]pyran-3-carboxylate\nSMILES: CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1COC(C)(C)C2\nTarget: P25025, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0063"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "1-{[4-(3-chlorobenzyl)-1-piperazinyl]methyl}-1H-indole-2,3-dion", "compound_smiles": "O=C1C(=O)N(CN2CCN(Cc3cccc(Cl)c3)CC2)c2ccccc21", "compound_inchikey": "URGXEQLAJCTRLG-UHFFFAOYSA-N", "target_uniprot": "P00352", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2014, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-{[4-(3-chlorobenzyl)-1-piperazinyl]methyl}-1H-indole-2,3-dion\nSMILES: O=C1C(=O)N(CN2CCN(Cc3cccc(Cl)c3)CC2)c2ccccc21\nTarget: P00352, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0064"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "GLESATINIB", "compound_smiles": "COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1", "compound_inchikey": "YRCHYHRCBXNYNU-UHFFFAOYSA-N", "target_uniprot": "P45984", "target_gene": "JNK2", "target_family": "kinase", "num_active_targets": 13, "num_inactive_targets": 6, "active_context": "Known active against: VEGFR2, LCK, SRC", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: GLESATINIB\nSMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1\nTarget: JNK2 (P45984), kinase\nContext: Known active against: VEGFR2, LCK, SRC\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0065"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "N-(3,5-dimethoxyphenyl)-N-ethyl-3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-amine", "compound_smiles": "CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1", "compound_inchikey": "YPAFPGOEBJGULD-UHFFFAOYSA-N", "target_uniprot": "P22607", "target_gene": "FGFR3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": 2014, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(3,5-dimethoxyphenyl)-N-ethyl-3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-amine\nSMILES: CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1\nTarget: FGFR3 (P22607), kinase\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0066"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17515972", "compound_smiles": "Cc1cc(Cl)ccc1OCCCC(=O)NCCN1C(=O)S/C(=C\\c2cccnc2)C1=O", "compound_inchikey": "CNWSMCUOMUHUNS-UYRXBGFRSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17515972\nSMILES: Cc1cc(Cl)ccc1OCCCC(=O)NCCN1C(=O)S/C(=C\\c2cccnc2)C1=O\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0067"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Flavopiridol", "compound_smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-UHFFFAOYSA-N", "target_uniprot": "O14757", "target_gene": "CHEK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Flavopiridol\nSMILES: CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1\nTarget: CHEK1 (O14757), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0068"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "2-((4-(3-(benzyloxy)-4-methoxyphenyl)-5-cyano-6-hydroxypyrimidin-2-yl)thio)-N-(4-sulfamoylphenyl)acetamide", "compound_smiles": "COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1OCc1ccccc1", "compound_inchikey": "OAMIWFLGCBPSGB-UHFFFAOYSA-N", "target_uniprot": "Q16790", "activity_type": "Ki", "activity_value_nm": 672.1, "pchembl_value": 6.17, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2-((4-(3-(benzyloxy)-4-methoxyphenyl)-5-cyano-6-hydroxypyrimidin-2-yl)thio)-N-(4-sulfamoylphenyl)acetamide\nSMILES: COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1OCc1ccccc1\nTarget: Q16790, protein\nActivity: Ki = 672.1 nM (pChEMBL 6.17)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0069"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "2-(2-methoxy-ethoxy)-N-{3-[5-(3-phenoxy-prop-1-ynyl)-thiophen-3-yl]-2,4-dihydro-indeno[1,2-c]pyrazol-5-yl}-acetamide", "compound_smiles": "COCCOCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1", "compound_inchikey": "MBCSWJAXGYYUOD-UHFFFAOYSA-N", "target_uniprot": "P07948", "target_gene": "LYN", "target_family": "kinase", "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Known active against: FLT1, VEGFR2, FLT3", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(2-methoxy-ethoxy)-N-{3-[5-(3-phenoxy-prop-1-ynyl)-thiophen-3-yl]-2,4-dihydro-indeno[1,2-c]pyrazol-5-yl}-acetamide\nSMILES: COCCOCC(=O)Nc1cccc2c1Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1\nTarget: LYN (P07948), kinase\nContext: Known active against: FLT1, VEGFR2, FLT3\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0070"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Cis-(S)-2-amino-N-((1R,2R)-1-cyano-2-phenylcyclopropyl)-3-(thiophen-2-yl)propanamide", "compound_smiles": "N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1", "compound_inchikey": "FUYOZZGSCQXNCB-VYDXJSESSA-N", "target_uniprot": "P24158", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2009, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Cis-(S)-2-amino-N-((1R,2R)-1-cyano-2-phenylcyclopropyl)-3-(thiophen-2-yl)propanamide\nSMILES: N#C[C@@]1(NC(=O)[C@@H](N)Cc2cccs2)C[C@@H]1c1ccccc1\nTarget: P24158, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0071"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "HARMOL", "compound_smiles": "Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12", "compound_inchikey": "LBBJNGFCXDOYMQ-UHFFFAOYSA-N", "target_uniprot": "P28482", "target_gene": "ERK2", "target_family": "kinase", "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: HARMOL\nSMILES: Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12\nTarget: ERK2 (P28482), kinase\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0072"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID57259805", "compound_smiles": "Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)NC5(CCCC5)C4=O)cc3)sc2c1", "compound_inchikey": "XGSYETCJMRJDOC-UHFFFAOYSA-N", "target_uniprot": "P62826", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID57259805\nSMILES: Cc1ccc2nc(-c3ccc(NC(=O)CCN4C(=O)NC5(CCCC5)C4=O)cc3)sc2c1\nTarget: P62826, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0073"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(S)-sirtinol", "compound_smiles": "C[C@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1", "compound_inchikey": "UXJFDYIHRJGPFS-CICSQNLLSA-N", "target_uniprot": "Q8IXJ6", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.407251889087213, "publication_year": 2005, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-sirtinol\nSMILES: C[C@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1\nTarget: Q8IXJ6, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0074"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID103905579", "compound_smiles": "Nc1noc2cccc(-c3cccc(O)c3)c12", "compound_inchikey": "DJRPFIWIDKXORZ-UHFFFAOYSA-N", "target_uniprot": "Q7L7X3", "target_gene": "TAOK1", "target_family": "kinase", "num_active_targets": 9, "num_inactive_targets": 1, "active_context": "Known active against: ROCK2, RET, RPS6KA5", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103905579\nSMILES: Nc1noc2cccc(-c3cccc(O)c3)c12\nTarget: TAOK1 (Q7L7X3), kinase\nContext: Known active against: ROCK2, RET, RPS6KA5\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0075"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "OUABAIN", "compound_smiles": "C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O", "compound_inchikey": "LPMXVESGRSUGHW-HBYQJFLCSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 4, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: OUABAIN\nSMILES: C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O\nTarget: O95398, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0076"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Afatinib", "compound_smiles": "CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1", "compound_inchikey": "ULXXDDBFHOBEHA-UHFFFAOYSA-N", "target_uniprot": "O75582", "target_gene": "RPS6KA5", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Afatinib\nSMILES: CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1\nTarget: RPS6KA5 (O75582), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0077"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID49679536", "compound_smiles": "NC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(N)=S)cc2)cc1", "compound_inchikey": "PXBHIQBZHGKHJQ-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49679536\nSMILES: NC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(N)=S)cc2)cc1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0078"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "NELFINAVIR", "compound_smiles": "Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C", "compound_inchikey": "QAGYKUNXZHXKMR-HKWSIXNMSA-N", "target_uniprot": "P27695", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 2, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: NELFINAVIR\nSMILES: Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C\nTarget: P27695, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0079"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24782803", "compound_smiles": "O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2cccc(Cl)c2)CC1", "compound_inchikey": "UATSDZBFSFFAOD-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24782803\nSMILES: O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2cccc(Cl)c2)CC1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0080"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(E)-3-(4-methoxyphenyl)-N-(2-oxo-2H-chromen-6-yl)acrylamide", "compound_smiles": "COc1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc1", "compound_inchikey": "QCYPXBSJTHOSNZ-ONNFQVAWSA-N", "target_uniprot": "P00915", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (E)-3-(4-methoxyphenyl)-N-(2-oxo-2H-chromen-6-yl)acrylamide\nSMILES: COc1ccc(/C=C/C(=O)Nc2ccc3oc(=O)ccc3c2)cc1\nTarget: P00915, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0081"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID24784296", "compound_smiles": "CCc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cc1", "compound_inchikey": "VXCOZWHCCMPUAM-UHFFFAOYSA-N", "target_uniprot": "Q13951", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 3, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID24784296\nSMILES: CCc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cc1\nTarget: Q13951, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0082"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-7-(2-nitrobenzyloxy)-2H-chromen-2-one", "compound_smiles": "COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5ccccc5[N+](=O)[O-])ccc34)CC2)cc1", "compound_inchikey": "FHDADFAHPAARAD-UHFFFAOYSA-N", "target_uniprot": "P00915", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2021, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-((4-(4-methoxyphenyl)piperazin-1-yl)methyl)-7-(2-nitrobenzyloxy)-2H-chromen-2-one\nSMILES: COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5ccccc5[N+](=O)[O-])ccc34)CC2)cc1\nTarget: P00915, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0083"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "JNJ-28312141", "compound_smiles": "CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl", "compound_inchikey": "MVPKLZHNOLVZAU-UHFFFAOYSA-N", "target_uniprot": "Q9UPZ9", "target_gene": "ICK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: JNJ-28312141\nSMILES: CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl\nTarget: ICK (Q9UPZ9), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0084"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "BI 2536", "compound_smiles": "CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", "compound_inchikey": "XQVVPGYIWAGRNI-UHFFFAOYSA-N", "target_uniprot": "Q08345", "target_gene": "DDR1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: BI 2536\nSMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1\nTarget: DDR1 (Q08345), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0085"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(4-(pyrrolidin-1-yl)piperidin-1-yl)(4-(4-(pyrrolidin-1-yl)piperidin-1-ylsulfonyl)phenyl)methanone", "compound_smiles": "O=C(c1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1", "compound_inchikey": "MQRCIGKVFFUBDE-UHFFFAOYSA-N", "target_uniprot": "Q96T88", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (4-(pyrrolidin-1-yl)piperidin-1-yl)(4-(4-(pyrrolidin-1-yl)piperidin-1-ylsulfonyl)phenyl)methanone\nSMILES: O=C(c1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC(N2CCCC2)CC1\nTarget: Q96T88, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0086"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruboxistaurin", "compound_smiles": "CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1", "compound_inchikey": "ZCBUQCWBWNUWSU-UHFFFAOYSA-N", "target_uniprot": "Q59H18", "target_gene": "TNNI3K", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruboxistaurin\nSMILES: CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1\nTarget: TNNI3K (Q59H18), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0087"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "ACTB-1003", "compound_smiles": "COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1", "compound_inchikey": "GZPJCJKUZPUFAL-UHFFFAOYSA-N", "target_uniprot": "Q08345", "activity_type": "Kd", "activity_value_nm": 314.0, "pchembl_value": 6.5, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "DDR1", "target_family": "kinase", "context_text": "Compound: ACTB-1003\nSMILES: COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1\nTarget: DDR1 (Q08345), kinase\nActivity: Kd = 314.0 nM (pChEMBL 6.50)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0088"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US11155558, Compound 1d", "compound_smiles": "CCCOc1ccc(S(=O)(=O)N2CCC(CCCO[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1", "compound_inchikey": "DPBOCROJSFJFNG-UHFFFAOYSA-N", "target_uniprot": "O76074", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2021, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US11155558, Compound 1d\nSMILES: CCCOc1ccc(S(=O)(=O)N2CCC(CCCO[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1\nTarget: O76074, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0089"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(4-fluorobenzyl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine", "compound_smiles": "COc1cccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)c1", "compound_inchikey": "MZTFCUSRGDDALU-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(4-fluorobenzyl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-amine\nSMILES: COc1cccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)c1\nTarget: P10253, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0090"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "VX-702", "compound_smiles": "NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F", "compound_inchikey": "FYSRKRZDBHOFAY-UHFFFAOYSA-N", "target_uniprot": "P49137", "activity_type": "Kd", "activity_value_nm": 0.3, "pchembl_value": 9.52, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "MAPKAPK2", "target_family": "kinase", "context_text": "Compound: VX-702\nSMILES: NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F\nTarget: MAPKAPK2 (P49137), kinase\nActivity: Kd = 0.3 nM (pChEMBL 9.52)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0091"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US8592410, 14", "compound_smiles": "CCn1nc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)ccc1=O", "compound_inchikey": "FLPLVVYBPARPKW-MMTVBGGISA-N", "target_uniprot": "P11712", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US8592410, 14\nSMILES: CCn1nc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)ccc1=O\nTarget: P11712, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0092"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-Methyl-[1,10]phenanthroline", "compound_smiles": "Cc1ccnc2c1ccc1cccnc12", "compound_inchikey": "NAZZKEZTSOOCSZ-UHFFFAOYSA-N", "target_uniprot": "Q13315", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-Methyl-[1,10]phenanthroline\nSMILES: Cc1ccnc2c1ccc1cccnc12\nTarget: Q13315, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0093"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-[4-(4-Amino-piperidin-1-ylmethyl)-benzoylamino]-5-chloro-N-(5-chloro-pyridin-2-yl)-benzamide", "compound_smiles": "NC1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1", "compound_inchikey": "RXXJCAFIVBRMFT-UHFFFAOYSA-N", "target_uniprot": "P00734", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 4.958607314841775, "publication_year": 2004, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-[4-(4-Amino-piperidin-1-ylmethyl)-benzoylamino]-5-chloro-N-(5-chloro-pyridin-2-yl)-benzamide\nSMILES: NC1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1\nTarget: P00734, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0094"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "627908-92-3", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1", "compound_inchikey": "CTNPALGJUAXMMC-UHFFFAOYSA-N", "target_uniprot": "Q13976", "target_gene": "PRKG1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 627908-92-3\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1\nTarget: PRKG1 (Q13976), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0095"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "3-((2-(Isoindolin-2-yl)-2-oxoethyl)amino)adamantan-1-yl Isopentylcarbamate", "compound_smiles": "CC(C)CCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2", "compound_inchikey": "DZDIOKWJLFYZDC-UHFFFAOYSA-N", "target_uniprot": "P27487", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-((2-(Isoindolin-2-yl)-2-oxoethyl)amino)adamantan-1-yl Isopentylcarbamate\nSMILES: CC(C)CCNC(=O)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2\nTarget: P27487, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0096"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "937174-76-0", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-UHFFFAOYSA-N", "target_uniprot": "P49137", "target_gene": "MAPKAPK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 937174-76-0\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21\nTarget: MAPKAPK2 (P49137), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0097"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "3-(3-Methyl-1H-imidazol-4-yl)-pyridine", "compound_smiles": "C[n+]1c[nH]cc1-c1cccnc1", "compound_inchikey": "BWYNAQVMYILNCY-UHFFFAOYSA-O", "target_uniprot": "P11712", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.1", "pchembl_value": 4.099816435671764, "publication_year": 2005, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(3-Methyl-1H-imidazol-4-yl)-pyridine\nSMILES: C[n+]1c[nH]cc1-c1cccnc1\nTarget: P11712, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.1\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0098"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID7976002", "compound_smiles": "CN1C(=O)/C(=C2\\SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)c2ccccc21", "compound_inchikey": "DNTNVUFHTFVOQF-SEYXRHQNSA-N", "target_uniprot": "P62826", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7976002\nSMILES: CN1C(=O)/C(=C2\\SC(=S)N(C(CCC(=O)O)C(=O)O)C2=O)c2ccccc21\nTarget: P62826, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0099"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US9290451, 353", "compound_smiles": "Cc1cnc(C(C)(C)NC(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)s1", "compound_inchikey": "LVBCLFJZEHMXTK-UHFFFAOYSA-N", "target_uniprot": "P21554", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US9290451, 353\nSMILES: Cc1cnc(C(C)(C)NC(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)s1\nTarget: P21554, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0100"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "841290-81-1", "compound_smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1", "compound_inchikey": "UXDRJPYSTZHIOE-UHFFFAOYSA-N", "target_uniprot": "Q96RR4", "target_gene": "CAMKK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 841290-81-1\nSMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1\nTarget: CAMKK2 (Q96RR4), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0101"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "3-((2-(Isoindolin-2-yl)-2-oxoethyl)amino)adamantan-1-yl (3-Phenylpropyl)carbamate", "compound_smiles": "O=C(NCCCc1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2", "compound_inchikey": "PPEZNNTYFJFRGE-UHFFFAOYSA-N", "target_uniprot": "P27487", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-((2-(Isoindolin-2-yl)-2-oxoethyl)amino)adamantan-1-yl (3-Phenylpropyl)carbamate\nSMILES: O=C(NCCCc1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2\nTarget: P27487, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0102"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14718783", "compound_smiles": "CCOC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1", "compound_inchikey": "WFVTVSQVLLMKKM-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14718783\nSMILES: CCOC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0103"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Crizotinib", "compound_smiles": "CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", "compound_inchikey": "KTEIFNKAUNYNJU-UHFFFAOYSA-N", "target_uniprot": "Q13177", "target_gene": "PAK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Crizotinib\nSMILES: CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl\nTarget: PAK2 (Q13177), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0104"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(S)-2-(2-([1,1'-biphenyl]-4-yl)acetamido)-N-((1R,2R)-2-(benzyloxy)-1-cyanopropyl)-3-(3-bromophenyl)propanamide", "compound_smiles": "C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)Cc1ccc(-c2ccccc2)cc1", "compound_inchikey": "GHXSRNDWXMXOLF-AVCZWDQHSA-N", "target_uniprot": "P07858", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-2-(2-([1,1'-biphenyl]-4-yl)acetamido)-N-((1R,2R)-2-(benzyloxy)-1-cyanopropyl)-3-(3-bromophenyl)propanamide\nSMILES: C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)Cc1ccc(-c2ccccc2)cc1\nTarget: P07858, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0105"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(5-Bromo-1-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl){6-[(dimethylamino)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}-methanone", "compound_smiles": "CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Br)ncc3n1C)C2", "compound_inchikey": "AURQGFNAFLUKPW-UHFFFAOYSA-N", "target_uniprot": "Q96P65", "activity_type": "IC50", "activity_value_nm": 240.0, "pchembl_value": 6.62, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (5-Bromo-1-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl){6-[(dimethylamino)methyl]-3,4-dihydroisoquinolin-2(1H)-yl}-methanone\nSMILES: CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Br)ncc3n1C)C2\nTarget: Q96P65, protein\nActivity: IC50 = 240.0 nM (pChEMBL 6.62)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0106"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID7968049", "compound_smiles": "COc1cc2c(cc1OC)C1=C(C#N)CN(CC(=O)O)CN1CC2", "compound_inchikey": "IVBUYYLPPROEKB-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7968049\nSMILES: COc1cc2c(cc1OC)C1=C(C#N)CN(CC(=O)O)CN1CC2\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0107"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "3-methyl-1-(2-(5-methyl-6-(trifluoromethyl)furo[2,3-d]pyrimidin-4-ylthio)acetyl)imidazolidin-4-one", "compound_smiles": "Cc1c(C(F)(F)F)oc2ncnc(SCC(=O)N3CC(=O)N(C)C3)c12", "compound_inchikey": "RBXPIXMLWSPGAV-UHFFFAOYSA-N", "target_uniprot": "Q6P988", "activity_type": "IC50", "activity_value_nm": 3.9, "pchembl_value": 8.41, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-methyl-1-(2-(5-methyl-6-(trifluoromethyl)furo[2,3-d]pyrimidin-4-ylthio)acetyl)imidazolidin-4-one\nSMILES: Cc1c(C(F)(F)F)oc2ncnc(SCC(=O)N3CC(=O)N(C)C3)c12\nTarget: Q6P988, protein\nActivity: IC50 = 3.9 nM (pChEMBL 8.41)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0108"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "BI 2536", "compound_smiles": "CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", "compound_inchikey": "XQVVPGYIWAGRNI-UHFFFAOYSA-N", "target_uniprot": "Q9BVS4", "target_gene": "RIOK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: BI 2536\nSMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1\nTarget: RIOK2 (Q9BVS4), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0109"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "GAMMA-AMINOBUTYRIC ACID", "compound_smiles": "NCCCC(=O)O", "compound_inchikey": "BTCSSZJGUNDROE-UHFFFAOYSA-N", "target_uniprot": "P48066", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.958607314841775, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GAMMA-AMINOBUTYRIC ACID\nSMILES: NCCCC(=O)O\nTarget: P48066, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0110"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "SIROLIMUS", "compound_smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C", "compound_inchikey": "QFJCIRLUMZQUOT-HPLJOQBZSA-N", "target_uniprot": "P68106", "activity_type": "Kd", "activity_value_nm": 0.2, "pchembl_value": 9.7, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SIROLIMUS\nSMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C\nTarget: P68106, protein\nActivity: Kd = 0.2 nM (pChEMBL 9.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0111"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1-((3',5'-Dichloro-[1,1'-biphenyl]-4-yl)methyl)azetidine-3-carboxylic Acid", "compound_smiles": "O=C(O)C1CN(Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)C1", "compound_inchikey": "OMPONMIHTSIPMX-UHFFFAOYSA-N", "target_uniprot": "Q99500", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-((3',5'-Dichloro-[1,1'-biphenyl]-4-yl)methyl)azetidine-3-carboxylic Acid\nSMILES: O=C(O)C1CN(Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)C1\nTarget: Q99500, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0112"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "SID103904518", "compound_smiles": "CN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1", "compound_inchikey": "MIYRKQLKDQNUKZ-UHFFFAOYSA-N", "target_uniprot": "Q13464", "activity_type": "Ki", "activity_value_nm": 199.53, "pchembl_value": 6.7, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "ROCK1", "target_family": "kinase", "context_text": "Compound: SID103904518\nSMILES: CN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1\nTarget: ROCK1 (Q13464), kinase\nActivity: Ki = 199.5 nM (pChEMBL 6.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0113"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID103905310", "compound_smiles": "Cc1nc2c(sc3c(Br)ccc(Cl)c32)c(=O)o1", "compound_inchikey": "OBZHLULOFFWAJX-UHFFFAOYSA-N", "target_uniprot": "Q8TDC3", "target_gene": "BRSK1", "target_family": "kinase", "num_active_targets": 8, "num_inactive_targets": 1, "active_context": "Known active against: PIM3, DYRK1A, PIM1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103905310\nSMILES: Cc1nc2c(sc3c(Br)ccc(Cl)c32)c(=O)o1\nTarget: BRSK1 (Q8TDC3), kinase\nContext: Known active against: PIM3, DYRK1A, PIM1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0114"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "cis-(R)-2-(2,5-difluorophenyl)-1-(4-(piperidin-1-yl)cyclohexyl)ethanamine", "compound_smiles": "N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCCCC2)CC1", "compound_inchikey": "UBUHLLTVKBEOMA-DKSSEZFCSA-N", "target_uniprot": "Q86TI2", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.920818753952375, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: cis-(R)-2-(2,5-difluorophenyl)-1-(4-(piperidin-1-yl)cyclohexyl)ethanamine\nSMILES: N[C@H](Cc1cc(F)ccc1F)[C@H]1CC[C@@H](N2CCCCC2)CC1\nTarget: Q86TI2, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0115"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(2S,4S)-Methyl 4-(3,4,5-trimethoxybenzamido)-1-acetylpyrrolidine-2-carboxylate", "compound_smiles": "COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)CN1C(C)=O", "compound_inchikey": "OUMSFTNGCOEURQ-STQMWFEESA-N", "target_uniprot": "P08253", "activity_type": "IC50", "activity_value_nm": 100.0, "pchembl_value": 7.0, "publication_year": 2008, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (2S,4S)-Methyl 4-(3,4,5-trimethoxybenzamido)-1-acetylpyrrolidine-2-carboxylate\nSMILES: COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)CN1C(C)=O\nTarget: P08253, protein\nActivity: IC50 = 100.0 nM (pChEMBL 7.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0116"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID103904529", "compound_smiles": "CN(C)CC(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12", "compound_inchikey": "FLHJZUQGFPJXRD-UHFFFAOYSA-N", "target_uniprot": "Q9BZL6", "target_gene": "PRKD2", "target_family": "kinase", "num_active_targets": 12, "num_inactive_targets": 1, "active_context": "Known active against: CSNK1G2, CDK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103904529\nSMILES: CN(C)CC(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12\nTarget: PRKD2 (Q9BZL6), kinase\nContext: Known active against: CSNK1G2, CDK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0117"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "2-(5-methylisoxazol-3-ylamino)-2-oxoethyl 2-(furan-2-carboxamido)-3-phenylpropanoate", "compound_smiles": "Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1", "compound_inchikey": "ZYYMBBMNVVYCEY-UHFFFAOYSA-N", "target_uniprot": "Q13951", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(5-methylisoxazol-3-ylamino)-2-oxoethyl 2-(furan-2-carboxamido)-3-phenylpropanoate\nSMILES: Cc1cc(NC(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1\nTarget: Q13951, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0118"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "GSK-1070916", "compound_smiles": "CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1", "compound_inchikey": "QTBWCSQGBMPECM-UHFFFAOYSA-N", "target_uniprot": "Q13976", "target_gene": "PRKG1", "target_family": "kinase", "num_active_targets": 18, "num_inactive_targets": 11, "active_context": "Known active against: RET, MLCK, FGFR1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: GSK-1070916\nSMILES: CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1\nTarget: PRKG1 (Q13976), kinase\nContext: Known active against: RET, MLCK, FGFR1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0119"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24788383", "compound_smiles": "O=C(NCC1CCCO1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1", "compound_inchikey": "ZXJXSSDNUUCQBN-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24788383\nSMILES: O=C(NCC1CCCO1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0120"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", "compound_inchikey": "ZCCPLJOKGAACRT-UHFFFAOYSA-N", "target_uniprot": "Q96A33", "activity_type": "Kd", "activity_value_nm": 136.34, "pchembl_value": 6.87, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C\nTarget: Q96A33, protein\nActivity: Kd = 136.3 nM (pChEMBL 6.87)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0121"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "MMP Inhibitor, 3::Thiophene derivative, compound 36::US8691753, 97", "compound_smiles": "NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1", "compound_inchikey": "MMIHYNVQXYWTFM-PKTZIBPZSA-N", "target_uniprot": "P09238", "activity_type": "Ki", "activity_value_nm": 693.0, "pchembl_value": 6.16, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: MMP Inhibitor, 3::Thiophene derivative, compound 36::US8691753, 97\nSMILES: NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(-c3ccccc3)cs2)cc1\nTarget: P09238, protein\nActivity: Ki = 693.0 nM (pChEMBL 6.16)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0122"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "[3-(3,5-Dichloro-4-octyloxy-benzylamino)-propyl]-phosphonic acid", "compound_smiles": "CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1Cl", "compound_inchikey": "VEAJEWXYGKUGPH-UHFFFAOYSA-N", "target_uniprot": "O95136", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2004, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: [3-(3,5-Dichloro-4-octyloxy-benzylamino)-propyl]-phosphonic acid\nSMILES: CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1Cl\nTarget: O95136, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0123"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4260578", "compound_smiles": "O=C(Nc1cccnc1)c1ccc(COc2ccccc2Br)o1", "compound_inchikey": "BIOXSNWBJLKXSP-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4260578\nSMILES: O=C(Nc1cccnc1)c1ccc(COc2ccccc2Br)o1\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0124"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "cis-1-(2-Methoxy-6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-methylpyridin-2-yl)urea", "compound_smiles": "CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cc(C)ccn4)c3[C@@H]2C1", "compound_inchikey": "LJJPTZDFLIRAPR-CJNGLKHVSA-N", "target_uniprot": "Q13627", "target_gene": "DYRK1A", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2015, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: cis-1-(2-Methoxy-6-oxo-1,2,3,4,6,10b-hexahydropyrido[2,1-a]isoindol-10-yl)-3-(4-methylpyridin-2-yl)urea\nSMILES: CO[C@@H]1CCN2C(=O)c3cccc(NC(=O)Nc4cc(C)ccn4)c3[C@@H]2C1\nTarget: DYRK1A (Q13627), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0125"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(S)-1-(4-(methylthio)benzyl)-5-(2-((pyridin-3-yloxy)methyl)pyrrolidin-1-ylsulfonyl)indoline-2,3-dione", "compound_smiles": "CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1", "compound_inchikey": "IZQMNYSMAWSYDA-IBGZPJMESA-N", "target_uniprot": "Q14790", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 50 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2005, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-1-(4-(methylthio)benzyl)-5-(2-((pyridin-3-yloxy)methyl)pyrrolidin-1-ylsulfonyl)indoline-2,3-dione\nSMILES: CSc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1\nTarget: Q14790, protein\nResult: Best measurement: 50 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0126"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "EPIGALOCATECHIN GALLATE", "compound_smiles": "O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1", "compound_inchikey": "WMBWREPUVVBILR-WIYYLYMNSA-N", "target_uniprot": "P18669", "activity_type": "IC50", "activity_value_nm": 490.0, "pchembl_value": 6.31, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: EPIGALOCATECHIN GALLATE\nSMILES: O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1\nTarget: P18669, protein\nActivity: IC50 = 490.0 nM (pChEMBL 6.31)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0127"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "SID103904479", "compound_smiles": "Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4cccc(Cl)c4)c3)cc12", "compound_inchikey": "NJPWCTYVEJIQBM-UHFFFAOYSA-N", "target_uniprot": "Q86V86", "activity_type": "Ki", "activity_value_nm": 10.0, "pchembl_value": 8.0, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PIM3", "target_family": "kinase", "context_text": "Compound: SID103904479\nSMILES: Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4cccc(Cl)c4)c3)cc12\nTarget: PIM3 (Q86V86), kinase\nActivity: Ki = 10.0 nM (pChEMBL 8.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0128"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26664251", "compound_smiles": "CCOc1cc(/C=C2\\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O", "compound_inchikey": "FESYXZABNCGZDN-WJDWOHSUSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26664251\nSMILES: CCOc1cc(/C=C2\\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1O\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0129"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "US11059789, Example 40::US11691950, Example 40", "compound_smiles": "CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCC(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)O1", "compound_inchikey": "QXQGSOMQKZFIRY-KUDXWLMMSA-N", "target_uniprot": "P19838", "activity_type": "IC50", "activity_value_nm": 28.0, "pchembl_value": 7.55, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US11059789, Example 40::US11691950, Example 40\nSMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCC(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)O1\nTarget: P19838, protein\nActivity: IC50 = 28.0 nM (pChEMBL 7.55)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0130"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID7978215", "compound_smiles": "CCO/C=C1\\C(=O)N(c2ccccc2)C(=O)c2ccccc21", "compound_inchikey": "REVBMOBVTTURGH-VBKFSLOCSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7978215\nSMILES: CCO/C=C1\\C(=O)N(c2ccccc2)C(=O)c2ccccc21\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0131"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "ALECTINIB", "compound_smiles": "CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O", "compound_inchikey": "KDGFLJKFZUIJMX-UHFFFAOYSA-N", "target_uniprot": "P52564", "target_gene": "MEK6", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: ALECTINIB\nSMILES: CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O\nTarget: MEK6 (P52564), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0132"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine", "compound_smiles": "Clc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1", "compound_inchikey": "JSYVMXAHYRRFOQ-UHFFFAOYSA-N", "target_uniprot": "P19784", "target_gene": "CSNK2A2", "target_family": "kinase", "num_assays": 3, "num_sources": 2, "activity_description": "Best measurement: 26 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.6", "pchembl_value": 4.593119329950875, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-chloro-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine\nSMILES: Clc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1\nTarget: CSNK2A2 (P19784), kinase\nResult: Best measurement: 26 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.6\nEvidence: 3 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0133"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(1r,4r)-4-((3aR,9bR)-7-(Perfluoropropan-2-yl)-9b-tosyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole-3-carbonyl)cyclohexane-1-carboxylic Acid", "compound_smiles": "Cc1ccc(S(=O)(=O)[C@@]23CCN(C(=O)[C@H]4CC[C@H](C(=O)O)CC4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1", "compound_inchikey": "JDFDTUYICUVLET-FGXABTBTSA-N", "target_uniprot": "O75469", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (1r,4r)-4-((3aR,9bR)-7-(Perfluoropropan-2-yl)-9b-tosyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole-3-carbonyl)cyclohexane-1-carboxylic Acid\nSMILES: Cc1ccc(S(=O)(=O)[C@@]23CCN(C(=O)[C@H]4CC[C@H](C(=O)O)CC4)[C@@H]2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1\nTarget: O75469, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0134"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "MOLIBRESIB", "compound_smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21", "compound_inchikey": "AAAQFGUYHFJNHI-SFHVURJKSA-N", "target_uniprot": "Q96A08", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: MOLIBRESIB\nSMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21\nTarget: Q96A08, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0135"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "A-674563", "compound_smiles": "Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12", "compound_inchikey": "BPNUQXPIQBZCMR-UHFFFAOYSA-N", "target_uniprot": "Q9P289", "target_gene": "MST4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: A-674563\nSMILES: Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12\nTarget: MST4 (Q9P289), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0136"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-[(3S)-Piperidin-3-ylamino]-2-(2-thienyl)thieno[3,2-c]-pyridine-7-carboxamide", "compound_smiles": "NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccs3)sc12", "compound_inchikey": "HUOVTXKPBCLDHL-JTQLQIEISA-N", "target_uniprot": "O14757", "activity_type": "EC50", "activity_value_nm": 12.0, "pchembl_value": 7.92, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "CHEK1", "target_family": "kinase", "context_text": "Compound: 4-[(3S)-Piperidin-3-ylamino]-2-(2-thienyl)thieno[3,2-c]-pyridine-7-carboxamide\nSMILES: NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3cccs3)sc12\nTarget: CHEK1 (O14757), kinase\nActivity: EC50 = 12.0 nM (pChEMBL 7.92)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0137"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "2,3-Dihydro-1H-9-thia-4,10a-diaza-p henanthren-10-ylideneamine", "compound_smiles": "N=C1Sc2ccccc2C2=NCCCN12", "compound_inchikey": "JNENSSREQFBZGT-UHFFFAOYSA-N", "target_uniprot": "Q9UQL6", "activity_type": "IC50", "activity_value_nm": 110.0, "pchembl_value": 6.96, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2,3-Dihydro-1H-9-thia-4,10a-diaza-p henanthren-10-ylideneamine\nSMILES: N=C1Sc2ccccc2C2=NCCCN12\nTarget: Q9UQL6, protein\nActivity: IC50 = 110.0 nM (pChEMBL 6.96)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0138"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "5-(1-methylethyl)-5-[6-(2-naphthalenyl)-2-oxo-1,2-dihydro-3-pyridinyl]-1,3-oxazolidine-2,4-dione", "compound_smiles": "CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O", "compound_inchikey": "HXVAXOYPIPUCRY-UHFFFAOYSA-N", "target_uniprot": "P43115", "activity_type": "Ki", "activity_value_nm": 5.012, "pchembl_value": 8.3, "publication_year": 2010, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 5-(1-methylethyl)-5-[6-(2-naphthalenyl)-2-oxo-1,2-dihydro-3-pyridinyl]-1,3-oxazolidine-2,4-dione\nSMILES: CC(C)C1(c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O\nTarget: P43115, protein\nActivity: Ki = 5.0 nM (pChEMBL 8.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0139"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID17386285", "compound_smiles": "O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C\\c1ccc(OC(=O)c2ccccc2)cc1", "compound_inchikey": "VNRLZXAZXOYAHS-QFEZKATASA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17386285\nSMILES: O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C\\c1ccc(OC(=O)c2ccccc2)cc1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0140"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "8-(((3R,4R)-3-((1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-methoxy)-1-methylpiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one", "compound_smiles": "Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1", "compound_inchikey": "BTTCKSLDCMBUAH-DNQXCXABSA-N", "target_uniprot": "Q92830", "target_gene": null, "target_family": null, "num_active_targets": 7, "num_inactive_targets": 1, "active_context": "Active against 7 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 8-(((3R,4R)-3-((1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-methoxy)-1-methylpiperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)-1,7-naphthyridin-2(1H)-one\nSMILES: Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1\nTarget: Q92830, protein\nContext: Active against 7 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0141"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17509970", "compound_smiles": "CN(N=Nc1ccc([N+](=O)[O-])cc1)c1ccccc1", "compound_inchikey": "ALCSAJMCUCMDLJ-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17509970\nSMILES: CN(N=Nc1ccc([N+](=O)[O-])cc1)c1ccccc1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0142"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "1-(4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl)-3-m-tolylurea", "compound_smiles": "Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1", "compound_inchikey": "GMYYMEOGFRKSFS-UHFFFAOYSA-N", "target_uniprot": "P53667", "target_gene": "LIMK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl)-3-m-tolylurea\nSMILES: Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1\nTarget: LIMK1 (P53667), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0143"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4265207", "compound_smiles": "COC(=O)c1sccc1NC(=O)c1cc2c(s1)CCCC2", "compound_inchikey": "UTVAUYFTMRULHJ-UHFFFAOYSA-N", "target_uniprot": "P38398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4265207\nSMILES: COC(=O)c1sccc1NC(=O)c1cc2c(s1)CCCC2\nTarget: P38398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0144"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "DILTIAZEM", "compound_smiles": "COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1", "compound_inchikey": "HSUGRBWQSSZJOP-RTWAWAEBSA-N", "target_uniprot": "Q07343", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: DILTIAZEM\nSMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1\nTarget: Q07343, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0145"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "((2S,3S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R,3S,4R,5R)-3,4-dihydroxy-5-(4-phenyl-thiazol-2-yl)-tetrahydro-furan-2-ylmethyl ester", "compound_smiles": "CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O", "compound_inchikey": "BIRNJUNFRITRFT-PFSKNGSLSA-N", "target_uniprot": "P41252", "activity_type": "IC50", "activity_value_nm": 100.0, "pchembl_value": 7.0, "publication_year": 1999, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: ((2S,3S)-2-Amino-3-methyl-pentanoyl)-sulfamic acid (2R,3S,4R,5R)-3,4-dihydroxy-5-(4-phenyl-thiazol-2-yl)-tetrahydro-furan-2-ylmethyl ester\nSMILES: CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H]1O\nTarget: P41252, protein\nActivity: IC50 = 100.0 nM (pChEMBL 7.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0146"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-[6,6-Difluoro-3-(3-trifluoromethyl-[1,2,4]oxadiazol-5-yl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl]-nicotinic acid::US9604977, Example 241", "compound_smiles": "O=C(O)c1cccnc1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCC(F)(F)C2", "compound_inchikey": "YNBAXZUFYPEPID-UHFFFAOYSA-N", "target_uniprot": "Q01469", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 34 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.5", "pchembl_value": 4.47, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-[6,6-Difluoro-3-(3-trifluoromethyl-[1,2,4]oxadiazol-5-yl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-ylcarbamoyl]-nicotinic acid::US9604977, Example 241\nSMILES: O=C(O)c1cccnc1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCC(F)(F)C2\nTarget: Q01469, protein\nResult: Best measurement: 34 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.5\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0147"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Afatinib", "compound_smiles": "CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1", "compound_inchikey": "ULXXDDBFHOBEHA-UHFFFAOYSA-N", "target_uniprot": "P29323", "target_gene": "EPHB2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Afatinib\nSMILES: CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1\nTarget: EPHB2 (P29323), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0148"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-((4-(2-(dimethylamino)ethoxy)phenyl)amino)-3-(4-fluorophenyl)-2H-chromen-2-one", "compound_smiles": "CN(C)CCOc1ccc(Nc2c(-c3ccc(F)cc3)c(=O)oc3ccccc23)cc1", "compound_inchikey": "ZMGAAIUQUDYQED-UHFFFAOYSA-N", "target_uniprot": "P03372", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-((4-(2-(dimethylamino)ethoxy)phenyl)amino)-3-(4-fluorophenyl)-2H-chromen-2-one\nSMILES: CN(C)CCOc1ccc(Nc2c(-c3ccc(F)cc3)c(=O)oc3ccccc23)cc1\nTarget: P03372, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0149"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "2-(4-ethoxyphenoxy)-1-morpholinoethanone", "compound_smiles": "CCOc1ccc(OCC(=O)N2CCOCC2)cc1", "compound_inchikey": "GDJNQCRCAFHDLJ-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(4-ethoxyphenoxy)-1-morpholinoethanone\nSMILES: CCOc1ccc(OCC(=O)N2CCOCC2)cc1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0150"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(S) 2-[3-(2,6-Diisopropyl-phenyl)-ureido]-3-(1H-indol-3-yl)-2-methyl-N-(1-pyridin-2-yl-cyclohexylmethyl)-propionamide", "compound_smiles": "CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccn2)CCCCC1", "compound_inchikey": "RVCSRPVACXMJEL-BHVANESWSA-N", "target_uniprot": "P28336", "activity_type": "Ki", "activity_value_nm": 6.3, "pchembl_value": 8.2, "publication_year": 1996, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S) 2-[3-(2,6-Diisopropyl-phenyl)-ureido]-3-(1H-indol-3-yl)-2-methyl-N-(1-pyridin-2-yl-cyclohexylmethyl)-propionamide\nSMILES: CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccn2)CCCCC1\nTarget: P28336, protein\nActivity: Ki = 6.3 nM (pChEMBL 8.20)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0151"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "RIPASUDIL", "compound_smiles": "C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12", "compound_inchikey": "QSKQVZWVLOIIEV-NSHDSACASA-N", "target_uniprot": "P54760", "target_gene": "EPHB4", "target_family": "kinase", "num_active_targets": 4, "num_inactive_targets": 10, "active_context": "Known active against: ROCK2, PKN1, ROCK1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: RIPASUDIL\nSMILES: C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12\nTarget: EPHB4 (P54760), kinase\nContext: Known active against: ROCK2, PKN1, ROCK1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0152"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID47203894", "compound_smiles": "Cc1ccc(CNc2nc3ccccc3n2C)cc1", "compound_inchikey": "YHZLFFQZHKKCMG-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID47203894\nSMILES: Cc1ccc(CNc2nc3ccccc3n2C)cc1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0153"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "sarcophytoxide", "compound_smiles": "CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@@H]3CC/C(C)=C/[C@@H]2OC1", "compound_inchikey": "OQGXDKRHMBRZCS-WRZZVLGPSA-N", "target_uniprot": "P40763", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: sarcophytoxide\nSMILES: CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@@H]3CC/C(C)=C/[C@@H]2OC1\nTarget: P40763, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0154"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1-(3,5-dihydroxyphenyl)ethanone", "compound_smiles": "CC(=O)c1cc(O)cc(O)c1", "compound_inchikey": "WQXWIKCZNIGMAP-UHFFFAOYSA-N", "target_uniprot": "P00915", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-(3,5-dihydroxyphenyl)ethanone\nSMILES: CC(=O)c1cc(O)cc(O)c1\nTarget: P00915, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0155"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "937174-76-0", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-UHFFFAOYSA-N", "target_uniprot": "P06239", "target_gene": "LCK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 937174-76-0\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21\nTarget: LCK (P06239), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0156"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US9981950, Example 1", "compound_smiles": "Cc1nc(C)n(Cc2cn(-c3ccc(Cl)cc3)nn2)n1", "compound_inchikey": "AQLRWJVRJUSCJS-UHFFFAOYSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_assays": 3, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US9981950, Example 1\nSMILES: Cc1nc(C)n(Cc2cn(-c3ccc(Cl)cc3)nn2)n1\nTarget: Q12809, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 3 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0157"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "NAPHTHAZALIN", "compound_smiles": "O=C1C=CC(=O)c2c(O)ccc(O)c21", "compound_inchikey": "RQNVIKXOOKXAJQ-UHFFFAOYSA-N", "target_uniprot": "Q92905", "activity_type": "IC50", "activity_value_nm": 170.0, "pchembl_value": 6.77, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NAPHTHAZALIN\nSMILES: O=C1C=CC(=O)c2c(O)ccc(O)c21\nTarget: Q92905, protein\nActivity: IC50 = 170.0 nM (pChEMBL 6.77)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0158"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "BAY-0361", "compound_smiles": "CC[C@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O", "compound_inchikey": "DVIVLYHDLNAXAT-NRFANRHFSA-N", "target_uniprot": "P07550", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: BAY-0361\nSMILES: CC[C@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O\nTarget: P07550, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0159"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(E)-2-(3,4-Dihydroxy-benzoyl)-3-(3,4-dihydroxy-phenyl)-acrylonitrile", "compound_smiles": "N#C/C(=C\\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1", "compound_inchikey": "CANOJKGQDCJDOX-VZUCSPMQSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 3, "active_context": "Known active against: IGF1R, EGFR", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (E)-2-(3,4-Dihydroxy-benzoyl)-3-(3,4-dihydroxy-phenyl)-acrylonitrile\nSMILES: N#C/C(=C\\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1\nTarget: O75496, protein\nContext: Known active against: IGF1R, EGFR\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0160"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "LESTAURTINIB", "compound_smiles": "C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O", "compound_inchikey": "UIARLYUEJFELEN-LROUJFHJSA-N", "target_uniprot": "Q15208", "activity_type": "Kd", "activity_value_nm": 220.0, "pchembl_value": 6.66, "publication_year": 2009, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "NDR1", "target_family": "kinase", "context_text": "Compound: LESTAURTINIB\nSMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O\nTarget: NDR1 (Q15208), kinase\nActivity: Kd = 220.0 nM (pChEMBL 6.66)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0161"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(E)-6-(4-fluorostyryl)quinazolin-4(3H)-one", "compound_smiles": "O=c1[nH]cnc2ccc(/C=C/c3ccc(F)cc3)cc12", "compound_inchikey": "QPPQPUFOJKYDOE-OWOJBTEDSA-N", "target_uniprot": "Q92551", "activity_type": "IC50", "activity_value_nm": 896.0, "pchembl_value": 6.05, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (E)-6-(4-fluorostyryl)quinazolin-4(3H)-one\nSMILES: O=c1[nH]cnc2ccc(/C=C/c3ccc(F)cc3)cc12\nTarget: Q92551, protein\nActivity: IC50 = 896.0 nM (pChEMBL 6.05)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0162"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4,4'-(ethane-1,1-diyl)diphenol", "compound_smiles": "CC(c1ccc(O)cc1)c1ccc(O)cc1", "compound_inchikey": "HCNHNBLSNVSJTJ-UHFFFAOYSA-N", "target_uniprot": "P03372", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4,4'-(ethane-1,1-diyl)diphenol\nSMILES: CC(c1ccc(O)cc1)c1ccc(O)cc1\nTarget: P03372, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0163"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "SID103905218", "compound_smiles": "CC(=NNC(=N)N)c1cc(NC(=O)NCCCN(C)CCCNC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)cc(C(C)=NNC(=N)N)c1", "compound_inchikey": "DPRGOXVMSNDADU-UHFFFAOYSA-N", "target_uniprot": "Q13153", "activity_type": "Ki", "activity_value_nm": 251.19, "pchembl_value": 6.6, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PAK1", "target_family": "kinase", "context_text": "Compound: SID103905218\nSMILES: CC(=NNC(=N)N)c1cc(NC(=O)NCCCN(C)CCCNC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)cc(C(C)=NNC(=N)N)c1\nTarget: PAK1 (Q13153), kinase\nActivity: Ki = 251.2 nM (pChEMBL 6.60)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0164"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "GSK-690693", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-ZDUSSCGKSA-N", "target_uniprot": "Q02156", "activity_type": "Kd", "activity_value_nm": 5.3, "pchembl_value": 8.28, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PRKCE", "target_family": "kinase", "context_text": "Compound: GSK-690693\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21\nTarget: PRKCE (Q02156), kinase\nActivity: Kd = 5.3 nM (pChEMBL 8.28)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0165"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "3-(4-(2-hydroxypropan-2-yl)phenyl)-6-methylpyrrolo[1,2-a]pyrazin-1(2H)-one", "compound_smiles": "Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12", "compound_inchikey": "MPXAEYSGFKRDQM-UHFFFAOYSA-N", "target_uniprot": "Q9Y6F1", "activity_type": "IC50", "activity_value_nm": 110.0, "pchembl_value": 6.96, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-(4-(2-hydroxypropan-2-yl)phenyl)-6-methylpyrrolo[1,2-a]pyrazin-1(2H)-one\nSMILES: Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12\nTarget: Q9Y6F1, protein\nActivity: IC50 = 110.0 nM (pChEMBL 6.96)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0166"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "rac-(4S,5S)-3,4-bis(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)cyclohex-2-enone", "compound_smiles": "COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC", "compound_inchikey": "UAGBKVIPZKMMLW-BVAGGSTKSA-N", "target_uniprot": "Q00987", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.5", "pchembl_value": 4.522878745280337, "publication_year": 2013, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: rac-(4S,5S)-3,4-bis(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)cyclohex-2-enone\nSMILES: COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC\nTarget: Q00987, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.5\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0167"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "1,5,8-Triphenyl-1H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one", "compound_smiles": "O=c1c2cnn(-c3ccccc3)c2n2c(-c3ccccc3)nnc2n1-c1ccccc1", "compound_inchikey": "WESBQPGWEUDGPW-UHFFFAOYSA-N", "target_uniprot": "P00519", "target_gene": "ABL1", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.398970004336019, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1,5,8-Triphenyl-1H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one\nSMILES: O=c1c2cnn(-c3ccccc3)c2n2c(-c3ccccc3)nnc2n1-c1ccccc1\nTarget: ABL1 (P00519), kinase\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0168"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904384", "compound_smiles": "Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4sncc34)cc2)c1", "compound_inchikey": "KHOVFNRAIYTEPO-UHFFFAOYSA-N", "target_uniprot": "P53667", "target_gene": "LIMK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904384\nSMILES: Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4sncc34)cc2)c1\nTarget: LIMK1 (P53667), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0169"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(2,6-Difluoro-3-methoxybenzyl)-3-(methoxymethyl)-1-(4-((2-oxopyridin-1(2H)-yl)methyl)benzyl)-1H-pyrazole-4-carboxamide", "compound_smiles": "COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F", "compound_inchikey": "PIYDGHWVVUCTNS-UHFFFAOYSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(2,6-Difluoro-3-methoxybenzyl)-3-(methoxymethyl)-1-(4-((2-oxopyridin-1(2H)-yl)methyl)benzyl)-1H-pyrazole-4-carboxamide\nSMILES: COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F\nTarget: P08684, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0170"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "TAK-901", "compound_smiles": "CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1", "compound_inchikey": "WKDACQVEJIVHMZ-UHFFFAOYSA-N", "target_uniprot": "Q13557", "target_gene": "CAMK2D", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: TAK-901\nSMILES: CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1\nTarget: CAMK2D (Q13557), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0171"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "((1R)-1-Amino-3-phenylpropyl)((2'S)-2'-{[(2'S)-1'-amino-3'-(1H-indol-3-yl)-1'-oxopropan-2'-yl]carbamoyl}-4'-methylpentyl)phosphinic Acid", "compound_smiles": "CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O", "compound_inchikey": "QKFOTLXPIIESQI-IEZKXTBUSA-N", "target_uniprot": "P18510", "activity_type": "IC50", "activity_value_nm": 30.0, "pchembl_value": 7.52, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: ((1R)-1-Amino-3-phenylpropyl)((2'S)-2'-{[(2'S)-1'-amino-3'-(1H-indol-3-yl)-1'-oxopropan-2'-yl]carbamoyl}-4'-methylpentyl)phosphinic Acid\nSMILES: CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O\nTarget: P18510, protein\nActivity: IC50 = 30.0 nM (pChEMBL 7.52)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0172"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "8-[(3-Bromobenzyl)sulfanyl]caffeine", "compound_smiles": "Cn1c(=O)c2c(nc(SCc3cccc(Br)c3)n2C)n(C)c1=O", "compound_inchikey": "YVLONOZAJRPKTM-UHFFFAOYSA-N", "target_uniprot": "P21397", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.420680395015964, "publication_year": 2012, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 8-[(3-Bromobenzyl)sulfanyl]caffeine\nSMILES: Cn1c(=O)c2c(nc(SCc3cccc(Br)c3)n2C)n(C)c1=O\nTarget: P21397, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0173"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(2-(phenoxymethyl)-6,7-dihydrooxazolo[5,4-c]pyridin-5(4H)-yl)(1H-pyrazolo[3,4-b]pyridin-3-yl)methanone", "compound_smiles": "O=C(c1n[nH]c2ncccc12)N1CCc2nc(COc3ccccc3)oc2C1", "compound_inchikey": "CACDSTLXMIALPW-UHFFFAOYSA-N", "target_uniprot": "P41594", "activity_type": "EC50", "activity_value_nm": 546.0, "pchembl_value": 6.26, "publication_year": 2015, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (2-(phenoxymethyl)-6,7-dihydrooxazolo[5,4-c]pyridin-5(4H)-yl)(1H-pyrazolo[3,4-b]pyridin-3-yl)methanone\nSMILES: O=C(c1n[nH]c2ncccc12)N1CCc2nc(COc3ccccc3)oc2C1\nTarget: P41594, protein\nActivity: EC50 = 546.0 nM (pChEMBL 6.26)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0174"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17415651", "compound_smiles": "CSc1cccc(NC(=O)/C=C/c2ccccc2)c1", "compound_inchikey": "CGMYLGJTNSIHMF-ZHACJKMWSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Best measurement: 2 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17415651\nSMILES: CSc1cccc(NC(=O)/C=C/c2ccccc2)c1\nTarget: Q99700, protein\nResult: Best measurement: 2 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0175"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-(3-(3-chlorophenyl)-1-oxo-7-(3-(piperidin-1-yl)propoxy)pyrrolo[1,2-a]pyrazin-2(1H)-yl)-N-isopropylacetamide", "compound_smiles": "CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O", "compound_inchikey": "LKTNUBYKRRIGJO-UHFFFAOYSA-N", "target_uniprot": "P30518", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(3-(3-chlorophenyl)-1-oxo-7-(3-(piperidin-1-yl)propoxy)pyrrolo[1,2-a]pyrazin-2(1H)-yl)-N-isopropylacetamide\nSMILES: CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(OCCCN3CCCCC3)cc2c1=O\nTarget: P30518, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0176"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "2-((3,5-dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)-N-(2-hydroxyethyl)acetamide", "compound_smiles": "COc1cc(OC)cc(N(CC(=O)NCCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", "compound_inchikey": "TZXHPCRUOAVQPR-UHFFFAOYSA-N", "target_uniprot": "P11362", "target_gene": "FGFR1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-((3,5-dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)-N-(2-hydroxyethyl)acetamide\nSMILES: COc1cc(OC)cc(N(CC(=O)NCCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1\nTarget: FGFR1 (P11362), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0177"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "3-(4,4-Diamino-but-3-enylsulfanyl)-2-mercaptomethyl-propionic acid", "compound_smiles": "NC(N)=CCCSCC(CS)C(=O)O", "compound_inchikey": "CCERQBAQGHKARC-UHFFFAOYSA-N", "target_uniprot": "P14384", "activity_type": "IC50", "activity_value_nm": 13.0, "pchembl_value": 7.89, "publication_year": 2003, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-(4,4-Diamino-but-3-enylsulfanyl)-2-mercaptomethyl-propionic acid\nSMILES: NC(N)=CCCSCC(CS)C(=O)O\nTarget: P14384, protein\nActivity: IC50 = 13.0 nM (pChEMBL 7.89)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0178"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "Isopropyl((2S,4R)-1-acetyl-6-(4-(8-(hydroxyamino)-8-oxooctanamido)phenyl)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)carbamate", "compound_smiles": "CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C", "compound_inchikey": "JLNZMTDBARFXJN-RXFWQSSRSA-N", "target_uniprot": "P25440", "activity_type": "Kd", "activity_value_nm": 32.0, "pchembl_value": 7.5, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: Isopropyl((2S,4R)-1-acetyl-6-(4-(8-(hydroxyamino)-8-oxooctanamido)phenyl)-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)carbamate\nSMILES: CC(=O)N1c2ccc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C\nTarget: P25440, protein\nActivity: Kd = 32.0 nM (pChEMBL 7.50)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0179"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-(piperazin-1-yl)-1H-indole", "compound_smiles": "c1cc(N2CCNCC2)c2cc[nH]c2c1", "compound_inchikey": "YZKSXUIOKWQABW-UHFFFAOYSA-N", "target_uniprot": "P20309", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(piperazin-1-yl)-1H-indole\nSMILES: c1cc(N2CCNCC2)c2cc[nH]c2c1\nTarget: P20309, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0180"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(3S,8S,9R,Z)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10,11,12-hexahydro-1H-benzo[c][1]oxacyclotetradecine-1,7(8H)-dione", "compound_smiles": "COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)/C=C\\C[C@H](C)OC2=O", "compound_inchikey": "QXPNJMHRUZCEAP-UXBSLASESA-N", "target_uniprot": "P35916", "activity_type": "IC50", "activity_value_nm": 0.73, "pchembl_value": 9.14, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "FLT4", "target_family": "kinase", "context_text": "Compound: (3S,8S,9R,Z)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10,11,12-hexahydro-1H-benzo[c][1]oxacyclotetradecine-1,7(8H)-dione\nSMILES: COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)/C=C\\C[C@H](C)OC2=O\nTarget: FLT4 (P35916), kinase\nActivity: IC50 = 0.7 nM (pChEMBL 9.14)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0181"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "1-(6,7-Dimethoxyquinazolin-4-yl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-amine", "compound_smiles": "COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC", "compound_inchikey": "ILBRKJBKDGCSCB-UHFFFAOYSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-(6,7-Dimethoxyquinazolin-4-yl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-amine\nSMILES: COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC\nTarget: P42858, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0182"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "N-(2-methoxyethyl)-N-(3-methoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-amine", "compound_smiles": "COCCN(c1cccc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1", "compound_inchikey": "YBYROMOZHMOYRQ-UHFFFAOYSA-N", "target_uniprot": "P36888", "target_gene": "FLT3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(2-methoxyethyl)-N-(3-methoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-amine\nSMILES: COCCN(c1cccc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1\nTarget: FLT3 (P36888), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0183"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4246038", "compound_smiles": "CCOC(=O)c1cc2ccc(OC)c(OC)c2c(=O)s1", "compound_inchikey": "SCZXIWDQCBCCOQ-UHFFFAOYSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4246038\nSMILES: CCOC(=O)c1cc2ccc(OC)c(OC)c2c(=O)s1\nTarget: P42858, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0184"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "BI 2536", "compound_smiles": "CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", "compound_inchikey": "XQVVPGYIWAGRNI-UHFFFAOYSA-N", "target_uniprot": "P27361", "target_gene": "ERK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: BI 2536\nSMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1\nTarget: ERK1 (P27361), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0185"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22406799", "compound_smiles": "Cc1ccccc1NC1=NN=C(c2ccccc2F)CS1", "compound_inchikey": "SVSVLBHIFZWSRG-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22406799\nSMILES: Cc1ccccc1NC1=NN=C(c2ccccc2F)CS1\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0186"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US8604016, 356", "compound_smiles": "CCOC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)OCC)s2)s1", "compound_inchikey": "CSJPKHCTVJHBFX-UHFFFAOYSA-N", "target_uniprot": "O94925", "target_gene": null, "target_family": null, "num_assays": 3, "num_sources": 3, "activity_description": "Best measurement: 20 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.7", "pchembl_value": 4.698970004336019, "publication_year": 2013, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US8604016, 356\nSMILES: CCOC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)OCC)s2)s1\nTarget: O94925, protein\nResult: Best measurement: 20 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.7\nEvidence: 3 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0187"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "FIROCOXIB", "compound_smiles": "CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1", "compound_inchikey": "FULAPETWGIGNMT-UHFFFAOYSA-N", "target_uniprot": "P36969", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: FIROCOXIB\nSMILES: CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1\nTarget: P36969, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0188"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22405079", "compound_smiles": "Cc1ccc(/C=N/N=C/c2ccc(C)s2)s1", "compound_inchikey": "QXERRTVWENUEGZ-FNCQTZNRSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22405079\nSMILES: Cc1ccc(/C=N/N=C/c2ccc(C)s2)s1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0189"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "SID103904195", "compound_smiles": "NC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1", "compound_inchikey": "PCQMERRARZKTPW-UHFFFAOYSA-N", "target_uniprot": "O96013", "activity_type": "Ki", "activity_value_nm": 630.96, "pchembl_value": 6.2, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PAK4", "target_family": "kinase", "context_text": "Compound: SID103904195\nSMILES: NC(=O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1\nTarget: PAK4 (O96013), kinase\nActivity: Ki = 631.0 nM (pChEMBL 6.20)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0190"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24817594", "compound_smiles": "O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl", "compound_inchikey": "XRJVXAMPYWOKBH-UHFFFAOYSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24817594\nSMILES: O=C1C=CC(=O)N1CCNc1ncc(C(F)(F)F)cc1Cl\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0191"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26662773", "compound_smiles": "CC(/C=N/n1c(S)nnc1-c1cccnc1)=C\\c1ccco1", "compound_inchikey": "AUOLMYSBQWFIER-LQLUBKQVSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26662773\nSMILES: CC(/C=N/n1c(S)nnc1-c1cccnc1)=C\\c1ccco1\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0192"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "SUNITINIB", "compound_smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C", "compound_inchikey": "WINHZLLDWRZWRT-ATVHPVEESA-N", "target_uniprot": "O43283", "activity_type": "Kd", "activity_value_nm": 95.0, "pchembl_value": 7.02, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "LZK", "target_family": "kinase", "context_text": "Compound: SUNITINIB\nSMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C\nTarget: LZK (O43283), kinase\nActivity: Kd = 95.0 nM (pChEMBL 7.02)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0193"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID85269753", "compound_smiles": "C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)nc2cc(C(=O)O)ccc2c1=O", "compound_inchikey": "MIAMJTZLMGRBPH-UHFFFAOYSA-N", "target_uniprot": "P11473", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID85269753\nSMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)nc2cc(C(=O)O)ccc2c1=O\nTarget: P11473, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0194"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID124342969", "compound_smiles": "COc1cccc(Oc2c(Cl)cnn(C3c4ccccc4-c4ccccc43)c2=O)c1", "compound_inchikey": "FWLUJCVYRYRKLE-UHFFFAOYSA-N", "target_uniprot": "Q99705", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 20 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID124342969\nSMILES: COc1cccc(Oc2c(Cl)cnn(C3c4ccccc4-c4ccccc43)c2=O)c1\nTarget: Q99705, protein\nResult: Best measurement: 20 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0195"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "3-(trans-2-((cyclopropyl- methyl)amino)cyclo- propyl)-N-(6-phenoxy-1,3- benzothiazo1-2- yl)benzamide trifluoroacetate::US9751885, 135", "compound_smiles": "O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cccc(C2CC2NCC2CC2)c1", "compound_inchikey": "UYGMVVXONVJADP-UHFFFAOYSA-N", "target_uniprot": "P27338", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-(trans-2-((cyclopropyl- methyl)amino)cyclo- propyl)-N-(6-phenoxy-1,3- benzothiazo1-2- yl)benzamide trifluoroacetate::US9751885, 135\nSMILES: O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cccc(C2CC2NCC2CC2)c1\nTarget: P27338, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0196"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-Ethyl 3-(2-methylbenzamido)-1,4'-bipiperidine-1'-carboxylate", "compound_smiles": "CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3C)C2)CC1", "compound_inchikey": "NYDGEZQQIMDHCY-QGZVFWFLSA-N", "target_uniprot": "P07203", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-Ethyl 3-(2-methylbenzamido)-1,4'-bipiperidine-1'-carboxylate\nSMILES: CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccccc3C)C2)CC1\nTarget: P07203, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0197"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "STAUROSPORINE", "compound_smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4", "compound_inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-N", "target_uniprot": "P06400", "activity_type": "IC50", "activity_value_nm": 66.0, "pchembl_value": 7.18, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: STAUROSPORINE\nSMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4\nTarget: P06400, protein\nActivity: IC50 = 66.0 nM (pChEMBL 7.18)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0198"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruxolitinib phosphate", "compound_smiles": "N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O", "compound_inchikey": "JFMWPOCYMYGEDM-UHFFFAOYSA-N", "target_uniprot": "Q9NWZ3", "target_gene": "IRAK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruxolitinib phosphate\nSMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O\nTarget: IRAK4 (Q9NWZ3), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0199"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "NVPiso", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", "compound_inchikey": "MWKSRKSEWLRPBL-UHFFFAOYSA-N", "target_uniprot": "Q9ULU4", "activity_type": "Kd", "activity_value_nm": 1.322, "pchembl_value": 8.88, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NVPiso\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12\nTarget: Q9ULU4, protein\nActivity: Kd = 1.3 nM (pChEMBL 8.88)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0200"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(+/-)-(Z)-5-(benzo[d]thiazol-6-ylmethylene)-2-((2-oxopyrrolidin-3-yl)amino)-3,5-dihydro-4H-imidazol-4-one", "compound_smiles": "O=C1NC(NC2CCNC2=O)=N/C1=C\\c1ccc2ncsc2c1", "compound_inchikey": "UZUFLDRZLTUMAC-WZUFQYTHSA-N", "target_uniprot": "P49674", "target_gene": "CSNK1E", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (+/-)-(Z)-5-(benzo[d]thiazol-6-ylmethylene)-2-((2-oxopyrrolidin-3-yl)amino)-3,5-dihydro-4H-imidazol-4-one\nSMILES: O=C1NC(NC2CCNC2=O)=N/C1=C\\c1ccc2ncsc2c1\nTarget: CSNK1E (P49674), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0201"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "PK-11195", "compound_smiles": "CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1", "compound_inchikey": "RAVIZVQZGXBOQO-UHFFFAOYSA-N", "target_uniprot": "P30536", "activity_type": "IC50", "activity_value_nm": 1.1, "pchembl_value": 8.96, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: PK-11195\nSMILES: CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1\nTarget: P30536, protein\nActivity: IC50 = 1.1 nM (pChEMBL 8.96)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0202"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1-(4-tert-butylthiazol-2-yl)-3-(6-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl)urea", "compound_smiles": "CN1CC(C)(NC(=O)Nc2nc(C(C)(C)C)cs2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O", "compound_inchikey": "UKCCRJLNYAYHBT-JIUXCQJLSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-(4-tert-butylthiazol-2-yl)-3-(6-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl)urea\nSMILES: CN1CC(C)(NC(=O)Nc2nc(C(C)(C)C)cs2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O\nTarget: P10635, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0203"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "5-[(1R)-1-({[(6R)-6-(5-Chloro-2-methoxybenzyl)-3,7-dioxo-1,4-diazepan-1-yl]carbonyl}amino)propyl]-2-furan carboxylic acid", "compound_smiles": "CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1nc(C(=O)O)co1", "compound_inchikey": "DQTKBHOUROETQR-TZMCWYRMSA-N", "target_uniprot": "P08246", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-[(1R)-1-({[(6R)-6-(5-Chloro-2-methoxybenzyl)-3,7-dioxo-1,4-diazepan-1-yl]carbonyl}amino)propyl]-2-furan carboxylic acid\nSMILES: CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1nc(C(=O)O)co1\nTarget: P08246, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0204"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-(3-(5-(3-cyano-4-isopropoxyphenyl)thiophen-2-yl)-2-ethylphenyl)butanoic acid", "compound_smiles": "CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1", "compound_inchikey": "SMPZZBONSVXGRC-UHFFFAOYSA-N", "target_uniprot": "Q99500", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(3-(5-(3-cyano-4-isopropoxyphenyl)thiophen-2-yl)-2-ethylphenyl)butanoic acid\nSMILES: CCc1c(CCCC(=O)O)cccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1\nTarget: Q99500, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0205"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "[2-(2-Benzyloxycarbonylamino-3-methyl-butyryl)-benzooxazol-4-yloxy]-acetic acid", "compound_smiles": "CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(OCC(=O)O)cccc2o1", "compound_inchikey": "KGEBLJCYDQEPEP-SFHVURJKSA-N", "target_uniprot": "P08246", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2002, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: [2-(2-Benzyloxycarbonylamino-3-methyl-butyryl)-benzooxazol-4-yloxy]-acetic acid\nSMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(OCC(=O)O)cccc2o1\nTarget: P08246, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0206"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID103904891", "compound_smiles": "COc1ccc2c(NC(=O)Nc3cccc(Br)n3)ccnc2c1", "compound_inchikey": "UQJQNZHGEVLHST-UHFFFAOYSA-N", "target_uniprot": "Q9BZL6", "target_gene": "PRKD2", "target_family": "kinase", "num_active_targets": 15, "num_inactive_targets": 2, "active_context": "Known active against: AMPK-alpha1, ROS1, MAP4K4", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103904891\nSMILES: COc1ccc2c(NC(=O)Nc3cccc(Br)n3)ccnc2c1\nTarget: PRKD2 (Q9BZL6), kinase\nContext: Known active against: AMPK-alpha1, ROS1, MAP4K4\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0207"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "CEP-32496", "compound_smiles": "COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC", "compound_inchikey": "DKNUPRMJNUQNHR-UHFFFAOYSA-N", "target_uniprot": "P54756", "activity_type": "Kd", "activity_value_nm": 401.0, "pchembl_value": 6.4, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "EPHA5", "target_family": "kinase", "context_text": "Compound: CEP-32496\nSMILES: COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC\nTarget: EPHA5 (P54756), kinase\nActivity: Kd = 401.0 nM (pChEMBL 6.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0208"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24417217", "compound_smiles": "COc1cccc(-c2nc(-c3ccc(Br)o3)no2)c1", "compound_inchikey": "UXGUULAJPLEVKH-UHFFFAOYSA-N", "target_uniprot": "P83916", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24417217\nSMILES: COc1cccc(-c2nc(-c3ccc(Br)o3)no2)c1\nTarget: P83916, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0209"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "CYTISINICLINE", "compound_smiles": "O=c1cccc2n1C[C@@H]1CNC[C@H]2C1", "compound_inchikey": "ANJTVLIZGCUXLD-DTWKUNHWSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: CYTISINICLINE\nSMILES: O=c1cccc2n1C[C@@H]1CNC[C@H]2C1\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0210"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "rac-4-(1-hydroxy-8-methyl-3,4-dihydro-1H-benzo[c][1,2]oxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzimidamide hydrochloride", "compound_smiles": "Cc1cccc2c1B(O)OC(c1ccc(C(=N)N)c(OCc3cccnc3)c1)C2.Cl", "compound_inchikey": "LQXAUZRGEUWLRB-UHFFFAOYSA-N", "target_uniprot": "Q9P0G3", "activity_type": "IC50", "activity_value_nm": 398.11, "pchembl_value": 6.4, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: rac-4-(1-hydroxy-8-methyl-3,4-dihydro-1H-benzo[c][1,2]oxaborinin-3-yl)-2-(pyridin-3-ylmethoxy)benzimidamide hydrochloride\nSMILES: Cc1cccc2c1B(O)OC(c1ccc(C(=N)N)c(OCc3cccnc3)c1)C2.Cl\nTarget: Q9P0G3, protein\nActivity: IC50 = 398.1 nM (pChEMBL 6.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0211"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-((3-(2-Methoxyphenyl)-4,5-dihydroisoxazol-5-yl)methyl)benzo[d]isothiazol-3(2H)-one 1,1-Dioxide", "compound_smiles": "COc1ccccc1C1=NOC(CN2C(=O)c3ccccc3S2(=O)=O)C1", "compound_inchikey": "ROIHCWDGULWXSE-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-((3-(2-Methoxyphenyl)-4,5-dihydroisoxazol-5-yl)methyl)benzo[d]isothiazol-3(2H)-one 1,1-Dioxide\nSMILES: COc1ccccc1C1=NOC(CN2C(=O)c3ccccc3S2(=O)=O)C1\nTarget: P41145, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0212"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SEBETRALSTAT", "compound_smiles": "COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F", "compound_inchikey": "KGMPDQIYDKKXRD-UHFFFAOYSA-N", "target_uniprot": "P00750", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SEBETRALSTAT\nSMILES: COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(OC)c1F\nTarget: P00750, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0213"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(5-benzhydrylthiophene-2-carbonyl)-L-arginine", "compound_smiles": "N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O", "compound_inchikey": "XYFDAJRUBYOTRD-SFHVURJKSA-N", "target_uniprot": "Q16581", "activity_type": "IC50", "activity_value_nm": 3.981, "pchembl_value": 8.4, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (5-benzhydrylthiophene-2-carbonyl)-L-arginine\nSMILES: N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O\nTarget: Q16581, protein\nActivity: IC50 = 4.0 nM (pChEMBL 8.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0214"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "CLOPROSTENOL", "compound_smiles": "O=C(O)CCC/C=C\\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1", "compound_inchikey": "VJGGHXVGBSZVMZ-YVKATYTESA-N", "target_uniprot": "P43088", "activity_type": "IC50", "activity_value_nm": 1.0, "pchembl_value": 9.0, "publication_year": 2000, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: CLOPROSTENOL\nSMILES: O=C(O)CCC/C=C\\CC1C(O)CC(O)C1/C=C/C(O)COc1cccc(Cl)c1\nTarget: P43088, protein\nActivity: IC50 = 1.0 nM (pChEMBL 9.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0215"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24815713", "compound_smiles": "O=C(CSc1ccc(-c2ccccn2)nn1)c1ccc(F)cc1", "compound_inchikey": "NPFFXTLUXFDJCM-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24815713\nSMILES: O=C(CSc1ccc(-c2ccccn2)nn1)c1ccc(F)cc1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0216"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(3-(3-Chlorophenyl)-1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]-pyrimidine-3-carboxamide", "compound_smiles": "Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1", "compound_inchikey": "QOQWGXFCUOWNQI-UHFFFAOYSA-N", "target_uniprot": "P11712", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: JAK1, JAK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(3-(3-Chlorophenyl)-1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]-pyrimidine-3-carboxamide\nSMILES: Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1\nTarget: P11712, protein\nContext: Known active against: JAK1, JAK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0217"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(2S)-N1-[5-(2-tert-butylthiazol-4-yl)-4-methyl-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide", "compound_smiles": "Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1", "compound_inchikey": "HBPXWEPKNBHKAX-NSHDSACASA-N", "target_uniprot": "O00750", "activity_type": "IC50", "activity_value_nm": 462.0, "pchembl_value": 6.33, "publication_year": 2015, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PIK3C2B", "target_family": "kinase", "context_text": "Compound: (2S)-N1-[5-(2-tert-butylthiazol-4-yl)-4-methyl-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide\nSMILES: Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1\nTarget: PIK3C2B (O00750), kinase\nActivity: IC50 = 462.0 nM (pChEMBL 6.33)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0218"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "GDC-0879", "compound_smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "compound_inchikey": "DEZZLWQELQORIU-UHFFFAOYSA-N", "target_uniprot": "Q04912", "target_gene": "MST1R", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: GDC-0879\nSMILES: OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1\nTarget: MST1R (Q04912), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0219"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "3-(3-(2-carbamoyl-6-(trifluoromethoxy)-1H-indol-1-yl)phenyl)-2-methylpropanoic acid", "compound_smiles": "CC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O", "compound_inchikey": "YBZZMPQWPYBANH-UHFFFAOYSA-N", "target_uniprot": "P14555", "activity_type": "IC50", "activity_value_nm": 57.0, "pchembl_value": 7.24, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-(3-(2-carbamoyl-6-(trifluoromethoxy)-1H-indol-1-yl)phenyl)-2-methylpropanoic acid\nSMILES: CC(Cc1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1)C(=O)O\nTarget: P14555, protein\nActivity: IC50 = 57.0 nM (pChEMBL 7.24)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0220"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "CYCLOSPORINE", "compound_smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C", "compound_inchikey": "PMATZTZNYRCHOR-CGLBZJNRSA-N", "target_uniprot": "P36969", "target_gene": null, "target_family": null, "num_active_targets": 11, "num_inactive_targets": 3, "active_context": "Active against 11 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: CYCLOSPORINE\nSMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C\nTarget: P36969, protein\nContext: Active against 11 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0221"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "Acetic acid (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(2-amino-ethylcarbamoyloxy)-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-dodecahydro-benzo[f]chromen-5-yl ester", "compound_smiles": "C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN)[C@H](OC(C)=O)[C@@]2(C)O1", "compound_inchikey": "FEXQCCZGFPBLFT-OCJTYSPUSA-N", "target_uniprot": "Q08828", "activity_type": "IC50", "activity_value_nm": 31.0, "pchembl_value": 7.51, "publication_year": 1996, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: Acetic acid (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(2-amino-ethylcarbamoyloxy)-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-dodecahydro-benzo[f]chromen-5-yl ester\nSMILES: C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN)[C@H](OC(C)=O)[C@@]2(C)O1\nTarget: Q08828, protein\nActivity: IC50 = 31.0 nM (pChEMBL 7.51)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0222"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US9296734, 116", "compound_smiles": "NC1=N[C@](CF)(c2cc(-c3ccc4cc(F)ccc4n3)ccc2F)C[C@@H](C(F)(F)F)O1", "compound_inchikey": "YILQIXUDHIWHLI-AZUAARDMSA-N", "target_uniprot": "P56817", "target_gene": null, "target_family": null, "num_assays": 3, "num_sources": 3, "activity_description": "Best measurement: 16 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.6", "pchembl_value": 4.602407705158788, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US9296734, 116\nSMILES: NC1=N[C@](CF)(c2cc(-c3ccc4cc(F)ccc4n3)ccc2F)C[C@@H](C(F)(F)F)O1\nTarget: P56817, protein\nResult: Best measurement: 16 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.6\nEvidence: 3 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0223"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", "compound_inchikey": "ZCCPLJOKGAACRT-UHFFFAOYSA-N", "target_uniprot": "P46063", "activity_type": "Kd", "activity_value_nm": 28.13, "pchembl_value": 7.55, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C\nTarget: P46063, protein\nActivity: Kd = 28.1 nM (pChEMBL 7.55)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0224"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24783018", "compound_smiles": "CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl", "compound_inchikey": "QIJIKSGEXYCABQ-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24783018\nSMILES: CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0225"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904816", "compound_smiles": "CNC(=O)N1CCN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1", "compound_inchikey": "YGJKHDBRTOPTNK-UHFFFAOYSA-N", "target_uniprot": "P53667", "target_gene": "LIMK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904816\nSMILES: CNC(=O)N1CCN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1\nTarget: LIMK1 (P53667), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0226"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID49642584", "compound_smiles": "COc1ccc(NC(=O)C(=O)Nc2cccc3cccnc23)cc1OC", "compound_inchikey": "DTDXWNKBRPNJAO-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID49642584\nSMILES: COc1ccc(NC(=O)C(=O)Nc2cccc3cccnc23)cc1OC\nTarget: P18054, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0227"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID848899", "compound_smiles": "CC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccco1", "compound_inchikey": "VKWDKWFUIBYXPC-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID848899\nSMILES: CC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccco1\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0228"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(1,4-diazabicyclo[3.2.2]nonan-4-yl)(3-(4-(trifluoromethyl)-1H-pyrazol-1-yl)-4,7-dihydropyrano[3,4-c]pyrazol-1(5H)-yl)methanone Hydrochloride", "compound_smiles": "Cl.O=C(N1CCN2CCC1CC2)n1nc(-n2cc(C(F)(F)F)cn2)c2c1COCC2", "compound_inchikey": "SGWGAPZBWBNLGK-UHFFFAOYSA-N", "target_uniprot": "Q16739", "activity_type": "IC50", "activity_value_nm": 1.7, "pchembl_value": 8.77, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (1,4-diazabicyclo[3.2.2]nonan-4-yl)(3-(4-(trifluoromethyl)-1H-pyrazol-1-yl)-4,7-dihydropyrano[3,4-c]pyrazol-1(5H)-yl)methanone Hydrochloride\nSMILES: Cl.O=C(N1CCN2CCC1CC2)n1nc(-n2cc(C(F)(F)F)cn2)c2c1COCC2\nTarget: Q16739, protein\nActivity: IC50 = 1.7 nM (pChEMBL 8.77)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0229"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "ABEMACICLIB", "compound_smiles": "CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1", "compound_inchikey": "UZWDCWONPYILKI-UHFFFAOYSA-N", "target_uniprot": "Q99683", "target_gene": "ASK1", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: ABEMACICLIB\nSMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1\nTarget: ASK1 (Q99683), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0230"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-(3-Acrylamidobenzylamino)-6-(phenylamino)nicotinamide", "compound_smiles": "C=CC(=O)Nc1cccc(CNc2cc(Nc3ccccc3)ncc2C(N)=O)c1", "compound_inchikey": "SAOLOOUJAPMGFO-UHFFFAOYSA-N", "target_uniprot": "Q06187", "target_gene": "BTK", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: CSF1R", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(3-Acrylamidobenzylamino)-6-(phenylamino)nicotinamide\nSMILES: C=CC(=O)Nc1cccc(CNc2cc(Nc3ccccc3)ncc2C(N)=O)c1\nTarget: BTK (Q06187), kinase\nContext: Known active against: CSF1R\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0231"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "PH-797804", "compound_smiles": "CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1", "compound_inchikey": "KCAJXIDMCNPGHZ-UHFFFAOYSA-N", "target_uniprot": "Q7L2E3", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: PH-797804\nSMILES: CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1\nTarget: Q7L2E3, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0232"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "ALVOCIDIB", "compound_smiles": "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-YVEFUNNKSA-N", "target_uniprot": "Q86Y07", "activity_type": "Kd", "activity_value_nm": 63.0, "pchembl_value": 7.2, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "VRK2", "target_family": "kinase", "context_text": "Compound: ALVOCIDIB\nSMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1\nTarget: VRK2 (Q86Y07), kinase\nActivity: Kd = 63.0 nM (pChEMBL 7.20)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0233"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-(benzofuran-2-yl)-1-(3,4-dimethoxybenzyl)piperidine", "compound_smiles": "COc1ccc(CN2CCC(c3cc4ccccc4o3)CC2)cc1OC", "compound_inchikey": "IWKUJBDKKVVRFI-UHFFFAOYSA-N", "target_uniprot": "P06276", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.2", "pchembl_value": 4.189900548714913, "publication_year": 2021, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-(benzofuran-2-yl)-1-(3,4-dimethoxybenzyl)piperidine\nSMILES: COc1ccc(CN2CCC(c3cc4ccccc4o3)CC2)cc1OC\nTarget: P06276, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.2\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0234"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4261075", "compound_smiles": "Cc1nn(-c2ccccc2)c2sc(C(=O)O)cc12", "compound_inchikey": "KIBNFCSPPOYXPP-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4261075\nSMILES: Cc1nn(-c2ccccc2)c2sc(C(=O)O)cc12\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0235"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "REFAMETINIB", "compound_smiles": "COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1", "compound_inchikey": "RDSACQWTXKSHJT-NSHDSACASA-N", "target_uniprot": "P26196", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: REFAMETINIB\nSMILES: COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1\nTarget: P26196, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0236"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24779716", "compound_smiles": "O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1", "compound_inchikey": "DIRDUHJSLICCPD-NYFMKLKXSA-N", "target_uniprot": "Q9NUW8", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24779716\nSMILES: O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1\nTarget: Q9NUW8, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0237"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Brivanib", "compound_smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1", "compound_inchikey": "WCWUXEGQKLTGDX-UHFFFAOYSA-N", "target_uniprot": "Q9HC98", "target_gene": "NEK6", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Brivanib\nSMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1\nTarget: NEK6 (Q9HC98), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0238"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Flavopiridol", "compound_smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-UHFFFAOYSA-N", "target_uniprot": "P78362", "target_gene": "SRPK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Flavopiridol\nSMILES: CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1\nTarget: SRPK2 (P78362), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0239"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14723622", "compound_smiles": "O=c1oc2cc(O)ccc2c2ccccc12", "compound_inchikey": "WXUQMTRHPNOXBV-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14723622\nSMILES: O=c1oc2cc(O)ccc2c2ccccc12\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0240"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "{(S)-1-[(1S,2R,3R)-1-Benzyl-3-((S)-1-benzylcarbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-3-(4-methoxy-benzylamino)-propylcarbamoyl]-2-methyl-propyl}-carbamic acid benzyl ester", "compound_smiles": "COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1", "compound_inchikey": "PTUDGEXQSRHGJV-PLXHNDKISA-N", "target_uniprot": "P00797", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: {(S)-1-[(1S,2R,3R)-1-Benzyl-3-((S)-1-benzylcarbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-3-(4-methoxy-benzylamino)-propylcarbamoyl]-2-methyl-propyl}-carbamic acid benzyl ester\nSMILES: COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2ccccc2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1\nTarget: P00797, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0241"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "6-BENZYLAMINOPURINE", "compound_smiles": "c1ccc(CNc2ncnc3[nH]cnc23)cc1", "compound_inchikey": "NWBJYWHLCVSVIJ-UHFFFAOYSA-N", "target_uniprot": "O75604", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 6-BENZYLAMINOPURINE\nSMILES: c1ccc(CNc2ncnc3[nH]cnc23)cc1\nTarget: O75604, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0242"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "NVPiso", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", "compound_inchikey": "MWKSRKSEWLRPBL-UHFFFAOYSA-N", "target_uniprot": "Q9NZI8", "activity_type": "Kd", "activity_value_nm": 17.69, "pchembl_value": 7.75, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NVPiso\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12\nTarget: Q9NZI8, protein\nActivity: Kd = 17.7 nM (pChEMBL 7.75)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0243"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904450", "compound_smiles": "O=C(NNC(=S)Nc1ccc(Cl)cc1)C(O)(c1ccccc1)c1ccccc1", "compound_inchikey": "FPQHXFMYXQZPSV-UHFFFAOYSA-N", "target_uniprot": "Q9H2G2", "target_gene": "SLK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904450\nSMILES: O=C(NNC(=S)Nc1ccc(Cl)cc1)C(O)(c1ccccc1)c1ccccc1\nTarget: SLK (Q9H2G2), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0244"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "((S)-1-(4-(thiazol-2-yl)thieno[3,2-d]pyrimidin-2-yl)pyrrolidin-2-yl)methanol", "compound_smiles": "OC[C@@H]1CCCN1c1nc(-c2nccs2)c2sccc2n1", "compound_inchikey": "DFJYJKJUDWOECT-VIFPVBQESA-N", "target_uniprot": "P29274", "activity_type": "Ki", "activity_value_nm": 2.8, "pchembl_value": 8.55, "publication_year": 2008, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: ((S)-1-(4-(thiazol-2-yl)thieno[3,2-d]pyrimidin-2-yl)pyrrolidin-2-yl)methanol\nSMILES: OC[C@@H]1CCCN1c1nc(-c2nccs2)c2sccc2n1\nTarget: P29274, protein\nActivity: Ki = 2.8 nM (pChEMBL 8.55)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0245"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "PHYSODIC ACID", "compound_smiles": "CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2", "compound_inchikey": "KVTYWHGIZSCFLG-UHFFFAOYSA-N", "target_uniprot": "Q03431", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: PHYSODIC ACID\nSMILES: CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2\nTarget: Q03431, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0246"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49717721", "compound_smiles": "O=C(NCCCN1CCCCC1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1", "compound_inchikey": "CHBCVJSXUSUCOY-UHFFFAOYSA-N", "target_uniprot": "P51452", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49717721\nSMILES: O=C(NCCCN1CCCCC1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1\nTarget: P51452, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0247"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruboxistaurin", "compound_smiles": "CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1", "compound_inchikey": "ZCBUQCWBWNUWSU-UHFFFAOYSA-N", "target_uniprot": "P15735", "target_gene": "PHKG2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruboxistaurin\nSMILES: CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1\nTarget: PHKG2 (P15735), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0248"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4255171", "compound_smiles": "O=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)N1CCOCC1", "compound_inchikey": "PUAWBTKURBGXDX-UHFFFAOYSA-N", "target_uniprot": "Q9HBX9", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4255171\nSMILES: O=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)N1CCOCC1\nTarget: Q9HBX9, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0249"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(E)-4-(2-Chloro-4-fluorostyryl)-1-(prop-2-yn-1-yl)piperidine", "compound_smiles": "C#CCN1CCC(/C=C/c2ccc(F)cc2Cl)CC1", "compound_inchikey": "BZQYNPRVWNVUGR-ONEGZZNKSA-N", "target_uniprot": "P21397", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.2", "pchembl_value": 4.180135928692879, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (E)-4-(2-Chloro-4-fluorostyryl)-1-(prop-2-yn-1-yl)piperidine\nSMILES: C#CCN1CCC(/C=C/c2ccc(F)cc2Cl)CC1\nTarget: P21397, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.2\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0250"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "PELITINIB", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C", "compound_inchikey": "WVUNYSQLFKLYNI-AATRIKPKSA-N", "target_uniprot": "P0C1S8", "activity_type": "Kd", "activity_value_nm": 498.0, "pchembl_value": 6.3, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "WEE2", "target_family": "kinase", "context_text": "Compound: PELITINIB\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C\nTarget: WEE2 (P0C1S8), kinase\nActivity: Kd = 498.0 nM (pChEMBL 6.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0251"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "937174-76-0", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-UHFFFAOYSA-N", "target_uniprot": "P36888", "target_gene": "FLT3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 937174-76-0\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21\nTarget: FLT3 (P36888), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0252"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Afatinib", "compound_smiles": "CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1", "compound_inchikey": "ULXXDDBFHOBEHA-UHFFFAOYSA-N", "target_uniprot": "Q9NRH2", "target_gene": "SNRK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Afatinib\nSMILES: CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1\nTarget: SNRK (Q9NRH2), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0253"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "7-((3-Methoxybenzyl)oxy)-4-methyl-2H-chromen-2-on", "compound_smiles": "COc1cccc(COc2ccc3c(C)cc(=O)oc3c2)c1", "compound_inchikey": "DHHZLWYEZDBACT-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 7-((3-Methoxybenzyl)oxy)-4-methyl-2H-chromen-2-on\nSMILES: COc1cccc(COc2ccc3c(C)cc(=O)oc3c2)c1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0254"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "((2R,3S,5R)-5-(6-(methylamino)-9H-purin-9-yl)-3-(phosphonooxy)tetrahydrofuran-2-yl)methyl dihydrogen phosphate", "compound_smiles": "CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1", "compound_inchikey": "CCPLITQNIFLYQB-XLPZGREQSA-N", "target_uniprot": "P41231", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2002, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: ((2R,3S,5R)-5-(6-(methylamino)-9H-purin-9-yl)-3-(phosphonooxy)tetrahydrofuran-2-yl)methyl dihydrogen phosphate\nSMILES: CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1\nTarget: P41231, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0255"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(2-chloro-5-methoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(3-(pyrrolidin-1-yl)propyl)quinoxalin-6-amine hydrochloride", "compound_smiles": "COc1ccc(Cl)c(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl", "compound_inchikey": "BBUCWORXTQFNRD-UHFFFAOYSA-N", "target_uniprot": "P11362", "target_gene": "FGFR1", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: FGFR4, FGFR2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(2-chloro-5-methoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(3-(pyrrolidin-1-yl)propyl)quinoxalin-6-amine hydrochloride\nSMILES: COc1ccc(Cl)c(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl\nTarget: FGFR1 (P11362), kinase\nContext: Known active against: FGFR4, FGFR2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0256"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID858221", "compound_smiles": "Cc1ccc(N2CN=c3s/c(=C\\c4cccnc4)c(=O)n3C2)cc1", "compound_inchikey": "FTAWCKWWHWODOW-SXGWCWSVSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Best measurement: 40 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID858221\nSMILES: Cc1ccc(N2CN=c3s/c(=C\\c4cccnc4)c(=O)n3C2)cc1\nTarget: Q99700, protein\nResult: Best measurement: 40 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0257"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "BI 665915", "compound_smiles": "CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1", "compound_inchikey": "QGPXEIMWTKWHMH-DEOSSOPVSA-N", "target_uniprot": "P20309", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 4, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: BI 665915\nSMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1\nTarget: P20309, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0258"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID842926", "compound_smiles": "O=c1c2c3c(sc2nc2n1CCC2)CCC3", "compound_inchikey": "DMPRWZNQWGPBQH-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID842926\nSMILES: O=c1c2c3c(sc2nc2n1CCC2)CCC3\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0259"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "[1,2,4]Triazolo[3,4-b][1,3]benzothiazol-8-ol", "compound_smiles": "Oc1cccc2c1sc1nncn12", "compound_inchikey": "MLVYQRDLMDKKRZ-UHFFFAOYSA-N", "target_uniprot": "Q53GL7", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: [1,2,4]Triazolo[3,4-b][1,3]benzothiazol-8-ol\nSMILES: Oc1cccc2c1sc1nncn12\nTarget: Q53GL7, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0260"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "BMS-345541", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1", "compound_inchikey": "PSPFQEBFYXJZEV-UHFFFAOYSA-N", "target_uniprot": "O96013", "target_gene": "PAK4", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: BMS-345541\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1\nTarget: PAK4 (O96013), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0261"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904529", "compound_smiles": "CN(C)CC(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12", "compound_inchikey": "FLHJZUQGFPJXRD-UHFFFAOYSA-N", "target_uniprot": "P53667", "target_gene": "LIMK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904529\nSMILES: CN(C)CC(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12\nTarget: LIMK1 (P53667), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0262"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID103905241", "compound_smiles": "CC1CSc2c(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)c(F)c3n21", "compound_inchikey": "BJABYARMBVPDHZ-UHFFFAOYSA-N", "target_uniprot": "Q9HBY8", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: CSNK1G1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103905241\nSMILES: CC1CSc2c(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)c(F)c3n21\nTarget: Q9HBY8, protein\nContext: Known active against: CSNK1G1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0263"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "2-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-4,9-dihydro-2,4,9-triaza-fluorene-1,3-dione", "compound_smiles": "COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1", "compound_inchikey": "AQASGOHUMGAWJJ-UHFFFAOYSA-N", "target_uniprot": "P68871", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 2, "active_context": "Active against 3 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-4,9-dihydro-2,4,9-triaza-fluorene-1,3-dione\nSMILES: COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1\nTarget: P68871, protein\nContext: Active against 3 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0264"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "1-(4-tert-butylphenyl)-2-(4-hydroxy-6-methylpyrimidin-2-ylthio)ethanone", "compound_smiles": "Cc1cc(O)nc(SCC(=O)c2ccc(C(C)(C)C)cc2)n1", "compound_inchikey": "QMAHTCRPGFEJOU-UHFFFAOYSA-N", "target_uniprot": "O15379", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(4-tert-butylphenyl)-2-(4-hydroxy-6-methylpyrimidin-2-ylthio)ethanone\nSMILES: Cc1cc(O)nc(SCC(=O)c2ccc(C(C)(C)C)cc2)n1\nTarget: O15379, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0265"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "RG-547", "compound_smiles": "COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N", "compound_inchikey": "JRNJNYBQQYBCLE-UHFFFAOYSA-N", "target_uniprot": "P45985", "target_gene": "MEK4", "target_family": "kinase", "num_active_targets": 25, "num_inactive_targets": 14, "active_context": "Known active against: DMPK, MAK, CLK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: RG-547\nSMILES: COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N\nTarget: MEK4 (P45985), kinase\nContext: Known active against: DMPK, MAK, CLK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0266"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14747145", "compound_smiles": "O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)c([N+](=O)[O-])c1", "compound_inchikey": "HMNVREUITHREJF-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14747145\nSMILES: O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)c([N+](=O)[O-])c1\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0267"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Crizotinib", "compound_smiles": "CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", "compound_inchikey": "KTEIFNKAUNYNJU-UHFFFAOYSA-N", "target_uniprot": "Q14680", "target_gene": "MELK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Crizotinib\nSMILES: CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl\nTarget: MELK (Q14680), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0268"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID22412119", "compound_smiles": "COC(=O)c1ccc(-c2ccc(F)cc2)nc1C", "compound_inchikey": "QVFUAYVAEHAYQF-UHFFFAOYSA-N", "target_uniprot": "P27695", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22412119\nSMILES: COC(=O)c1ccc(-c2ccc(F)cc2)nc1C\nTarget: P27695, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0269"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "2-[2-(4'-Fluorobiphenyl-4-ylsulfonyl)phenyl]acetic acid", "compound_smiles": "O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1", "compound_inchikey": "XXBXRJDBCMCGGD-UHFFFAOYSA-N", "target_uniprot": "P03956", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.939302159646388, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-[2-(4'-Fluorobiphenyl-4-ylsulfonyl)phenyl]acetic acid\nSMILES: O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1\nTarget: P03956, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0270"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "TANZISERTIB", "compound_smiles": "O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1", "compound_inchikey": "IBGLGMOPHJQDJB-IHRRRGAJSA-N", "target_uniprot": "Q9H773", "target_gene": null, "target_family": null, "num_active_targets": 7, "num_inactive_targets": 3, "active_context": "Known active against: ERK1, MAPKAPK2, JNK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: TANZISERTIB\nSMILES: O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1\nTarget: Q9H773, protein\nContext: Known active against: ERK1, MAPKAPK2, JNK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0271"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID47200783", "compound_smiles": "C/C(=N/N=C(/C)c1cccs1)c1cccs1", "compound_inchikey": "CVPWLODMVVPHSM-FOIMCPNXSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID47200783\nSMILES: C/C(=N/N=C(/C)c1cccs1)c1cccs1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0272"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(S)-3-(azetidin-2-ylmethoxy)-5-(phenoxymethyl)isoxazole", "compound_smiles": "c1ccc(OCc2cc(OC[C@@H]3CCN3)no2)cc1", "compound_inchikey": "KZONDTNPVHWVKU-NSHDSACASA-N", "target_uniprot": "P28335", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-3-(azetidin-2-ylmethoxy)-5-(phenoxymethyl)isoxazole\nSMILES: c1ccc(OCc2cc(OC[C@@H]3CCN3)no2)cc1\nTarget: P28335, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0273"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24806874", "compound_smiles": "CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F", "compound_inchikey": "BMBOWVHHPFBGEG-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24806874\nSMILES: CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0274"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "5-(5-Methanesulfonyl-2-{[(2S)-1,1,1-trifluoropropan-2-yl]-oxy}benzoyl)-2-(3-methylphenyl)-2H,4H,5H,6H-pyrrolo[3,4-c]-pyrazole", "compound_smiles": "Cc1cccc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)c1", "compound_inchikey": "IAIFDVUVYFIYKI-HNNXBMFYSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-(5-Methanesulfonyl-2-{[(2S)-1,1,1-trifluoropropan-2-yl]-oxy}benzoyl)-2-(3-methylphenyl)-2H,4H,5H,6H-pyrrolo[3,4-c]-pyrazole\nSMILES: Cc1cccc(-n2cc3c(n2)CN(C(=O)c2cc(S(C)(=O)=O)ccc2O[C@@H](C)C(F)(F)F)C3)c1\nTarget: P10635, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0275"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "4-NONYLPHENOL", "compound_smiles": "CCCCCCCCCc1ccc(O)cc1", "compound_inchikey": "IGFHQQFPSIBGKE-UHFFFAOYSA-N", "target_uniprot": "P28482", "target_gene": "ERK2", "target_family": "kinase", "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-NONYLPHENOL\nSMILES: CCCCCCCCCc1ccc(O)cc1\nTarget: ERK2 (P28482), kinase\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0276"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)-2-methylphenyl)-2-methylquinoline-6-carboxamide", "compound_smiles": "Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1", "compound_inchikey": "RZQWMJAOUJLEAM-UHFFFAOYSA-N", "target_uniprot": "O00625", "activity_type": "Kd", "activity_value_nm": 38.0, "pchembl_value": 7.42, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-(5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)-2-methylphenyl)-2-methylquinoline-6-carboxamide\nSMILES: Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)ccc2n1\nTarget: O00625, protein\nActivity: Kd = 38.0 nM (pChEMBL 7.42)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0277"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "2-(2,4-dichlorophenyl)-N-(1-ethyl-3-sulfamoyl-1H-indol-5-yl)quinoline-4-carboxamide", "compound_smiles": "CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(Cl)cc4Cl)nc4ccccc34)ccc21", "compound_inchikey": "VHPOSNFPLLINNF-UHFFFAOYSA-N", "target_uniprot": "P00918", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.881074247174223, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(2,4-dichlorophenyl)-N-(1-ethyl-3-sulfamoyl-1H-indol-5-yl)quinoline-4-carboxamide\nSMILES: CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4ccc(Cl)cc4Cl)nc4ccccc34)ccc21\nTarget: P00918, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0278"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(1s,4s)-4-(6-amino-2-chloro-9H-purin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d]thiazol-2-yl)cyclohexanecarboxamide", "compound_smiles": "Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3c(s2)COCC3)CC1", "compound_inchikey": "WREMPJLSGLGVPZ-AOOOYVTPSA-N", "target_uniprot": "P35790", "activity_type": "IC50", "activity_value_nm": 20.0, "pchembl_value": 7.7, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (1s,4s)-4-(6-amino-2-chloro-9H-purin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d]thiazol-2-yl)cyclohexanecarboxamide\nSMILES: Nc1nc(Cl)nc2c1ncn2[C@H]1CC[C@@H](C(=O)Nc2nc3c(s2)COCC3)CC1\nTarget: P35790, protein\nActivity: IC50 = 20.0 nM (pChEMBL 7.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0279"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14743434", "compound_smiles": "CC(C)Oc1ccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1", "compound_inchikey": "JZRBOJXPDWLSLY-UHFFFAOYSA-N", "target_uniprot": "Q9UBT6", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14743434\nSMILES: CC(C)Oc1ccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1\nTarget: Q9UBT6, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0280"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID17512265", "compound_smiles": "CCOc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1OC", "compound_inchikey": "RFEIWHMQKOIPCS-UHFFFAOYSA-N", "target_uniprot": "P32245", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 89 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.0", "pchembl_value": 4.049737401877832, "publication_year": 2012, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17512265\nSMILES: CCOc1ccc(Cn2c3ccc(OC)cc3c3nc4ccccc4nc32)cc1OC\nTarget: P32245, protein\nResult: Best measurement: 89 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0281"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID866043", "compound_smiles": "CSc1nsc(SCC(=O)Nc2cccc(C(C)=O)c2)n1", "compound_inchikey": "ULNMFJXIRILPAO-UHFFFAOYSA-N", "target_uniprot": "Q9Y2R2", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 3, "activity_description": "Best measurement: 79 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.1", "pchembl_value": 4.100179497572904, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID866043\nSMILES: CSc1nsc(SCC(=O)Nc2cccc(C(C)=O)c2)n1\nTarget: Q9Y2R2, protein\nResult: Best measurement: 79 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.1\nEvidence: 4 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0282"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "3-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)benzenesulfonyl fluoride", "compound_smiles": "CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O", "compound_inchikey": "TWKWEBMGDALHPN-UHFFFAOYSA-N", "target_uniprot": "P78362", "activity_type": "IC50", "activity_value_nm": 2.54, "pchembl_value": 8.6, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "SRPK2", "target_family": "kinase", "context_text": "Compound: 3-(3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)benzenesulfonyl fluoride\nSMILES: CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O\nTarget: SRPK2 (P78362), kinase\nActivity: IC50 = 2.5 nM (pChEMBL 8.60)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0283"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID47197965", "compound_smiles": "O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1Cl", "compound_inchikey": "VBWIMVRMVJGEGY-UHFFFAOYSA-N", "target_uniprot": "P48426", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID47197965\nSMILES: O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1Cl\nTarget: P48426, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0284"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "2-(4,4-Difluoropiperidin-1-yl)-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-amine", "compound_smiles": "COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1", "compound_inchikey": "RNAMYOYQYRYFQY-UHFFFAOYSA-N", "target_uniprot": "Q9H9B1", "activity_type": "IC50", "activity_value_nm": 2.8, "pchembl_value": 8.55, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2-(4,4-Difluoropiperidin-1-yl)-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-amine\nSMILES: COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1\nTarget: Q9H9B1, protein\nActivity: IC50 = 2.8 nM (pChEMBL 8.55)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0285"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-chloro-3-(5-methyl-3-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino)benzo[e][1,2,4]triazin-7-yl)phenol", "compound_smiles": "Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12", "compound_inchikey": "AQSSMEORRLJZLU-UHFFFAOYSA-N", "target_uniprot": "Q13627", "target_gene": "DYRK1A", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-chloro-3-(5-methyl-3-(4-(2-(pyrrolidin-1-yl)ethoxy)phenylamino)benzo[e][1,2,4]triazin-7-yl)phenol\nSMILES: Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12\nTarget: DYRK1A (Q13627), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0286"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(5r,8r)-8-(((4-(((E)-2-(aminomethyl)- 3-fluoroallyl)oxy)phenyl)sulfonyl) methyl)-2-isopropyl-2-azaspiro[4.5] decan-1-one::US11472769, Compound 136::US11472769, Compound 137", "compound_smiles": "CC(C)N1CCC2(CCN(CS(=O)(=O)c3ccc(OC/C(=C/F)CN)cc3)CC2)C1=O", "compound_inchikey": "CAMOPZYOPLOFCD-QGOAFFKASA-N", "target_uniprot": "O75106", "activity_type": "IC50", "activity_value_nm": 60.0, "pchembl_value": 7.22, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (5r,8r)-8-(((4-(((E)-2-(aminomethyl)- 3-fluoroallyl)oxy)phenyl)sulfonyl) methyl)-2-isopropyl-2-azaspiro[4.5] decan-1-one::US11472769, Compound 136::US11472769, Compound 137\nSMILES: CC(C)N1CCC2(CCN(CS(=O)(=O)c3ccc(OC/C(=C/F)CN)cc3)CC2)C1=O\nTarget: O75106, protein\nActivity: IC50 = 60.0 nM (pChEMBL 7.22)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0287"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "4-(4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl)cyclohexanol", "compound_smiles": "COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1", "compound_inchikey": "ZQUSFAUAYSEREK-UHFFFAOYSA-N", "target_uniprot": "P29466", "target_gene": null, "target_family": null, "num_active_targets": 5, "num_inactive_targets": 2, "active_context": "Known active against: MINK, MAP4K4, FRK", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)-1H-imidazol-1-yl)cyclohexanol\nSMILES: COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1\nTarget: P29466, protein\nContext: Known active against: MINK, MAP4K4, FRK\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0288"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "TOLMETIN", "compound_smiles": "Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1", "compound_inchikey": "UPSPUYADGBWSHF-UHFFFAOYSA-N", "target_uniprot": "P10145", "activity_type": "IC50", "activity_value_nm": 90.0, "pchembl_value": 7.05, "publication_year": 2009, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: TOLMETIN\nSMILES: Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1\nTarget: P10145, protein\nActivity: IC50 = 90.0 nM (pChEMBL 7.05)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0289"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "3-((7-(dimethylamino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl)phenol", "compound_smiles": "Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(O)c1", "compound_inchikey": "TYADPSVGAMYKRB-UHFFFAOYSA-N", "target_uniprot": "P22413", "activity_type": "IC50", "activity_value_nm": 420.0, "pchembl_value": 6.38, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-((7-(dimethylamino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl)phenol\nSMILES: Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(O)c1\nTarget: P22413, protein\nActivity: IC50 = 420.0 nM (pChEMBL 6.38)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0290"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "N-[(3'-Methylbiphenyl-4-yl)methyl]-4-([1,8]naphthyridin-2-yl)butyramide", "compound_smiles": "Cc1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1", "compound_inchikey": "PPGSCVIDQKFZTG-UHFFFAOYSA-N", "target_uniprot": "Q9BXA5", "activity_type": "IC50", "activity_value_nm": 30.0, "pchembl_value": 7.52, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-[(3'-Methylbiphenyl-4-yl)methyl]-4-([1,8]naphthyridin-2-yl)butyramide\nSMILES: Cc1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1\nTarget: Q9BXA5, protein\nActivity: IC50 = 30.0 nM (pChEMBL 7.52)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0291"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID860723", "compound_smiles": "COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC", "compound_inchikey": "HCTMUFYOHODCEF-UHFFFAOYSA-N", "target_uniprot": "Q9Y253", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID860723\nSMILES: COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC\nTarget: Q9Y253, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0292"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "5-[3-[4-(3,4- dichloro-5- methoxy- phenyl) piperazin-1- yl]-3-oxo-propyl]- 5-methyl- imidazolidine- 2,4-dione::US10829478, Compound 48", "compound_smiles": "COc1cc(N2CCN(C(=O)CCC3(C)NC(=O)NC3=O)CC2)cc(Cl)c1Cl", "compound_inchikey": "FVGPYLWZRBWOTO-UHFFFAOYSA-N", "target_uniprot": "P50281", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-[3-[4-(3,4- dichloro-5- methoxy- phenyl) piperazin-1- yl]-3-oxo-propyl]- 5-methyl- imidazolidine- 2,4-dione::US10829478, Compound 48\nSMILES: COc1cc(N2CCN(C(=O)CCC3(C)NC(=O)NC3=O)CC2)cc(Cl)c1Cl\nTarget: P50281, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0293"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate", "compound_smiles": "COc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1OC", "compound_inchikey": "WEHPOCNINSGWET-UHFFFAOYSA-N", "target_uniprot": "Q05513", "target_gene": null, "target_family": null, "num_assays": 3, "num_sources": 3, "activity_description": "Best measurement: 20 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.5", "pchembl_value": 4.538300653328581, "publication_year": 2014, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Propan-2-yl 2-amino-4-(3,4-dimethoxyphenyl)thiophene-3-carboxylate\nSMILES: COc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1OC\nTarget: Q05513, protein\nResult: Best measurement: 20 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.5\nEvidence: 3 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0294"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(E)-N-(2-aminophenyl)-4-(4-(3-(4-fluorophenyl)acryloyl)piperazin-1-yl)benzamide", "compound_smiles": "Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1", "compound_inchikey": "JXXDYAJTAZFQPO-VGOFMYFVSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (E)-N-(2-aminophenyl)-4-(4-(3-(4-fluorophenyl)acryloyl)piperazin-1-yl)benzamide\nSMILES: Nc1ccccc1NC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1\nTarget: Q12809, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0295"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "KW-2449", "compound_smiles": "O=C(c1ccc(C=Cc2n[nH]c3ccccc23)cc1)N1CCNCC1", "compound_inchikey": "YYLKKYCXAOBSRM-UHFFFAOYSA-N", "target_uniprot": "P04049", "target_gene": "RAF1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: KW-2449\nSMILES: O=C(c1ccc(C=Cc2n[nH]c3ccccc23)cc1)N1CCNCC1\nTarget: RAF1 (P04049), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0296"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(2,3-dihydro-1H-inden-1-yl)(5'-fluoro-2',4-dihydroxy-3',5-dinitro-[1,1'-biphenyl]-3-yl)methanone", "compound_smiles": "O=C(c1cc(-c2cc(F)cc([N+](=O)[O-])c2O)cc([N+](=O)[O-])c1O)C1CCc2ccccc21", "compound_inchikey": "BQHKHXCLONFLRD-UHFFFAOYSA-N", "target_uniprot": "Q13526", "activity_type": "IC50", "activity_value_nm": 200.0, "pchembl_value": 6.7, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (2,3-dihydro-1H-inden-1-yl)(5'-fluoro-2',4-dihydroxy-3',5-dinitro-[1,1'-biphenyl]-3-yl)methanone\nSMILES: O=C(c1cc(-c2cc(F)cc([N+](=O)[O-])c2O)cc([N+](=O)[O-])c1O)C1CCc2ccccc21\nTarget: Q13526, protein\nActivity: IC50 = 200.0 nM (pChEMBL 6.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0297"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(+/-)-1-((3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl)-2-((3,5-dichlorophenyl)amino)ethan-1-one", "compound_smiles": "O=C(CNc1cc(Cl)cc(Cl)c1)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1", "compound_inchikey": "ZJKAMIGVAPQVOU-UGSOOPFHSA-N", "target_uniprot": "P05177", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (+/-)-1-((3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl)-2-((3,5-dichlorophenyl)amino)ethan-1-one\nSMILES: O=C(CNc1cc(Cl)cc(Cl)c1)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1\nTarget: P05177, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0298"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904483", "compound_smiles": "Cc1c(-c2ccc3[nH]nc(N)c3c2)nnn1Cc1ccccc1", "compound_inchikey": "UTFXYGYVDDLJER-UHFFFAOYSA-N", "target_uniprot": "O15075", "target_gene": "DCAMKL1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904483\nSMILES: Cc1c(-c2ccc3[nH]nc(N)c3c2)nnn1Cc1ccccc1\nTarget: DCAMKL1 (O15075), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0299"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "3-Biphenyl-4-yl-1-(4-hydroxy-pyridin-2-yl)-8-(3-methyl-pyridin-2-ylmethyl)-1,3,8-triaza-spiro[4.5]decane-2,4-dione", "compound_smiles": "Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ccn1", "compound_inchikey": "OMRUHMMHFQEGRU-UHFFFAOYSA-N", "target_uniprot": "Q13936", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Active against 3 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-Biphenyl-4-yl-1-(4-hydroxy-pyridin-2-yl)-8-(3-methyl-pyridin-2-ylmethyl)-1,3,8-triaza-spiro[4.5]decane-2,4-dione\nSMILES: Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)C(=O)N2c1cc(O)ccn1\nTarget: Q13936, protein\nContext: Active against 3 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0300"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US10919885, Compound No. 383", "compound_smiles": "COc1ccc(C2CCCN2C(=O)c2cc(-c3ccc(F)c(OC)c3)on2)cc1", "compound_inchikey": "HWGZLYILQHNFNE-UHFFFAOYSA-N", "target_uniprot": "O00767", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 37 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.4", "pchembl_value": 4.44, "publication_year": 2021, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US10919885, Compound No. 383\nSMILES: COc1ccc(C2CCCN2C(=O)c2cc(-c3ccc(F)c(OC)c3)on2)cc1\nTarget: O00767, protein\nResult: Best measurement: 37 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.4\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0301"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Axitinib", "compound_smiles": "CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1", "compound_inchikey": "RITAVMQDGBJQJZ-UHFFFAOYSA-N", "target_uniprot": "O15146", "target_gene": "MUSK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Axitinib\nSMILES: CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1\nTarget: MUSK (O15146), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0302"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "KW-2449", "compound_smiles": "O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1", "compound_inchikey": "YYLKKYCXAOBSRM-JXMROGBWSA-N", "target_uniprot": "Q13043", "activity_type": "Kd", "activity_value_nm": 560.0, "pchembl_value": 6.25, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "MST1", "target_family": "kinase", "context_text": "Compound: KW-2449\nSMILES: O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1\nTarget: MST1 (Q13043), kinase\nActivity: Kd = 560.0 nM (pChEMBL 6.25)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0303"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US10179791, Compound 289::US10807991, Compound 289", "compound_smiles": "O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)c(F)cc12", "compound_inchikey": "SXJALFNEPSELLV-UHFFFAOYSA-N", "target_uniprot": "P21453", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US10179791, Compound 289::US10807991, Compound 289\nSMILES: O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)c(F)cc12\nTarget: P21453, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0304"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "6-((3-((2-oxo-2H-chromen-7-yl)oxy)propyl)(3-((3,4,5-trimethoxybenzoyl)oxy)propyl)amino)hexyl anthracene-9-carboxylate", "compound_smiles": "COc1cc(C(=O)OCCCN(CCCCCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC", "compound_inchikey": "VNORGXWIRIDDOM-UHFFFAOYSA-N", "target_uniprot": "P00915", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 6-((3-((2-oxo-2H-chromen-7-yl)oxy)propyl)(3-((3,4,5-trimethoxybenzoyl)oxy)propyl)amino)hexyl anthracene-9-carboxylate\nSMILES: COc1cc(C(=O)OCCCN(CCCCCCOC(=O)c2c3ccccc3cc3ccccc23)CCCOc2ccc3ccc(=O)oc3c2)cc(OC)c1OC\nTarget: P00915, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0305"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-Amino-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]-5-{2-(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-pyrazolo[1,5-a]pyrimidine-3-carboxamide", "compound_smiles": "Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@@H](CO)C4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2", "compound_inchikey": "OJCCILOGVJUOQQ-XOBRGWDASA-N", "target_uniprot": "P42336", "target_gene": "PIK3CA", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: PIK3CG", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-Amino-N-[(1R)-1-cyclopropyl-2-hydroxyethyl]-5-{2-(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-pyrazolo[1,5-a]pyrimidine-3-carboxamide\nSMILES: Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@@H](CO)C4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2\nTarget: PIK3CA (P42336), kinase\nContext: Known active against: PIK3CG\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0306"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "BI 2536", "compound_smiles": "CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", "compound_inchikey": "XQVVPGYIWAGRNI-UHFFFAOYSA-N", "target_uniprot": "Q9H1R3", "target_gene": "MYLK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: BI 2536\nSMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1\nTarget: MYLK2 (Q9H1R3), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0307"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "5-Fluoro-2-(4-methoxyphenyl)-2-hydrobenzo[d]isothiazol-3-one", "compound_smiles": "COc1ccc(-n2sc3ccc(F)cc3c2=O)cc1", "compound_inchikey": "WBFBUSAZALVWJQ-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-Fluoro-2-(4-methoxyphenyl)-2-hydrobenzo[d]isothiazol-3-one\nSMILES: COc1ccc(-n2sc3ccc(F)cc3c2=O)cc1\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0308"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "BAY-069", "compound_smiles": "Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1Cl", "compound_inchikey": "UNSHMXUHOHBLIQ-UHFFFAOYSA-N", "target_uniprot": "P47898", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 2, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: BAY-069\nSMILES: Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1Cl\nTarget: P47898, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0309"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1-NAPHTHYLISOTHIOCYANATE", "compound_smiles": "S=C=Nc1cccc2ccccc12", "compound_inchikey": "JBDOSUUXMYMWQH-UHFFFAOYSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-NAPHTHYLISOTHIOCYANATE\nSMILES: S=C=Nc1cccc2ccccc12\nTarget: P08684, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0310"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "6-Methyl-5-(2-(trifluoromethyl)phenyl)-1H-indazole", "compound_smiles": "Cc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F", "compound_inchikey": "NXFIEIXVSJMOQL-UHFFFAOYSA-N", "target_uniprot": "Q8NET8", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 6-Methyl-5-(2-(trifluoromethyl)phenyl)-1H-indazole\nSMILES: Cc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F\nTarget: Q8NET8, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0311"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-((1-(2,2,2-trifluoroethyl)piperidin-4-yl)methyl)quinoxalin-6-amine", "compound_smiles": "COc1cc(OC)cc(N(CC2CCN(CC(F)(F)F)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", "compound_inchikey": "LDRPTUAJCNQUAA-UHFFFAOYSA-N", "target_uniprot": "P11362", "target_gene": "FGFR1", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: FGFR2, FGFR4", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-((1-(2,2,2-trifluoroethyl)piperidin-4-yl)methyl)quinoxalin-6-amine\nSMILES: COc1cc(OC)cc(N(CC2CCN(CC(F)(F)F)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1\nTarget: FGFR1 (P11362), kinase\nContext: Known active against: FGFR2, FGFR4\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0312"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "A-674563", "compound_smiles": "Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12", "compound_inchikey": "BPNUQXPIQBZCMR-UHFFFAOYSA-N", "target_uniprot": "Q9UEW8", "target_gene": "STK39", "target_family": "kinase", "num_active_targets": 37, "num_inactive_targets": 9, "active_context": "Known active against: PIM3, CSNK1G3", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: A-674563\nSMILES: Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12\nTarget: STK39 (Q9UEW8), kinase\nContext: Known active against: PIM3, CSNK1G3\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0313"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "US10112926, Example 96::trans-3-(6-amino-5-(3-methylisoxazol-5-yl)pyridin-3-yl)-N-(3-hydroxycyclopentyl)-4-methylbenzenesulfonamide", "compound_smiles": "Cc1cc(-c2cc(-c3cc(S(=O)(=O)NC4CC[C@@H](O)C4)ccc3C)cnc2N)on1", "compound_inchikey": "GUEKBZDTFPBEIB-OEMAIJDKSA-N", "target_uniprot": "P48736", "activity_type": "IC50", "activity_value_nm": 9.0, "pchembl_value": 8.05, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PIK3CG", "target_family": "kinase", "context_text": "Compound: US10112926, Example 96::trans-3-(6-amino-5-(3-methylisoxazol-5-yl)pyridin-3-yl)-N-(3-hydroxycyclopentyl)-4-methylbenzenesulfonamide\nSMILES: Cc1cc(-c2cc(-c3cc(S(=O)(=O)NC4CC[C@@H](O)C4)ccc3C)cnc2N)on1\nTarget: PIK3CG (P48736), kinase\nActivity: IC50 = 9.0 nM (pChEMBL 8.05)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0314"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID3717466", "compound_smiles": "Cn1c(=O)c(C(=S)NC(=O)C2CC2)c(N)n(Cc2ccccc2)c1=O", "compound_inchikey": "YTSHLWWOTXTPTK-UHFFFAOYSA-N", "target_uniprot": "P07550", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID3717466\nSMILES: Cn1c(=O)c(C(=S)NC(=O)C2CC2)c(N)n(Cc2ccccc2)c1=O\nTarget: P07550, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0315"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "7-(2,2-Dimethyl-4-phenyl-[1,3]dioxan-5-yl)-hept-5-enoic acid", "compound_smiles": "CC1(C)OC[C@@H](C/C=C\\CCCC(=O)O)[C@@H](c2ccccc2)O1", "compound_inchikey": "NCTKBYPUWBMEBQ-CDITXYPMSA-N", "target_uniprot": "P21731", "activity_type": "Kd", "activity_value_nm": 263.03, "pchembl_value": 6.58, "publication_year": 1987, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 7-(2,2-Dimethyl-4-phenyl-[1,3]dioxan-5-yl)-hept-5-enoic acid\nSMILES: CC1(C)OC[C@@H](C/C=C\\CCCC(=O)O)[C@@H](c2ccccc2)O1\nTarget: P21731, protein\nActivity: Kd = 263.0 nM (pChEMBL 6.58)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0316"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID7973703", "compound_smiles": "Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1", "compound_inchikey": "ZDDRTFNTNAPYCT-UHFFFAOYSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7973703\nSMILES: Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1\nTarget: P42858, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0317"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-((2-((4S,4aS,10bS)-10b-(4-chlorophenylsulfonyl)-7,10-difluoro-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]chromen-4-yl)ethylsulfonyl)methyl)-4,5-dihydro-1H-imidazole", "compound_smiles": "O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CC1=NCCN1", "compound_inchikey": "SJDKJGLLQDHDJD-REIDKSKDSA-N", "target_uniprot": "P11712", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.7", "pchembl_value": 4.698970004336019, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-((2-((4S,4aS,10bS)-10b-(4-chlorophenylsulfonyl)-7,10-difluoro-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]chromen-4-yl)ethylsulfonyl)methyl)-4,5-dihydro-1H-imidazole\nSMILES: O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)CC1=NCCN1\nTarget: P11712, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.7\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0318"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(3-(4-(Benzo[d]thiazol-5-ylamino)-6-(3-methylthiophen-2-yl)quinazolin-7-yl)phenyl)methanol", "compound_smiles": "Cc1ccsc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1-c1cccc(CO)c1", "compound_inchikey": "NENVTQZTFIQRHK-UHFFFAOYSA-N", "target_uniprot": "Q13546", "target_gene": "RIPK1", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: RIPK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (3-(4-(Benzo[d]thiazol-5-ylamino)-6-(3-methylthiophen-2-yl)quinazolin-7-yl)phenyl)methanol\nSMILES: Cc1ccsc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1-c1cccc(CO)c1\nTarget: RIPK1 (Q13546), kinase\nContext: Known active against: RIPK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0319"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "2-Methyl-1H-benzimidazole-5-carboxylic acid", "compound_smiles": "Cc1nc2cc(C(=O)O)ccc2[nH]1", "compound_inchikey": "GZHWABCBKGMLIE-UHFFFAOYSA-N", "target_uniprot": "P37840", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-Methyl-1H-benzimidazole-5-carboxylic acid\nSMILES: Cc1nc2cc(C(=O)O)ccc2[nH]1\nTarget: P37840, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0320"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "6-(6-(ethyl(methyl)amino)pyridin-3-yl)benzo[d]thiazol-2-amine", "compound_smiles": "CCN(C)c1ccc(-c2ccc3nc(N)sc3c2)cn1", "compound_inchikey": "YTVZGJPVCLOEMO-UHFFFAOYSA-N", "target_uniprot": "O00329", "target_gene": "PIK3CD", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.900008766455316, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 6-(6-(ethyl(methyl)amino)pyridin-3-yl)benzo[d]thiazol-2-amine\nSMILES: CCN(C)c1ccc(-c2ccc3nc(N)sc3c2)cn1\nTarget: PIK3CD (O00329), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0321"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(S)-4,4-difluoro-1-((2-(4-fluorophenyl)benzofuran-5-yl)methyl)pyrrolidine-2-carboxamide", "compound_smiles": "NC(=O)[C@@H]1CC(F)(F)CN1Cc1ccc2oc(-c3ccc(F)cc3)cc2c1", "compound_inchikey": "CWKLFXHUCXEIEU-INIZCTEOSA-N", "target_uniprot": "P21397", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-4,4-difluoro-1-((2-(4-fluorophenyl)benzofuran-5-yl)methyl)pyrrolidine-2-carboxamide\nSMILES: NC(=O)[C@@H]1CC(F)(F)CN1Cc1ccc2oc(-c3ccc(F)cc3)cc2c1\nTarget: P21397, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0322"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID860916", "compound_smiles": "Cc1ccc(/C=c2\\sc3nc(-c4ccccc4Br)nn3c2=O)o1", "compound_inchikey": "BVUAQJINEZJNCE-JYRVWZFOSA-N", "target_uniprot": "P68871", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID860916\nSMILES: Cc1ccc(/C=c2\\sc3nc(-c4ccccc4Br)nn3c2=O)o1\nTarget: P68871, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0323"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "STAUROSPORINE", "compound_smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4", "compound_inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-N", "target_uniprot": "P15735", "activity_type": "Kd", "activity_value_nm": 0.14, "pchembl_value": 9.85, "publication_year": 2008, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PHKG2", "target_family": "kinase", "context_text": "Compound: STAUROSPORINE\nSMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4\nTarget: PHKG2 (P15735), kinase\nActivity: Kd = 0.1 nM (pChEMBL 9.85)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0324"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(4-nitrophenyl) 4-[bis(1,3-benzodioxol-5-yl)-hydroxy-methyl]piperidine-1-carboxylate", "compound_smiles": "O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1", "compound_inchikey": "SEGYOKHGGFKMCX-UHFFFAOYSA-N", "target_uniprot": "O60503", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (4-nitrophenyl) 4-[bis(1,3-benzodioxol-5-yl)-hydroxy-methyl]piperidine-1-carboxylate\nSMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1\nTarget: O60503, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0325"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49720446", "compound_smiles": "CCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1", "compound_inchikey": "UFQIPMUNOULXCA-UHFFFAOYSA-N", "target_uniprot": "Q00975", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49720446\nSMILES: CCOc1ccccc1CN1CCC(n2nccc2NC(=O)CCc2ccccc2)CC1\nTarget: Q00975, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0326"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SNS-314", "compound_smiles": "O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1", "compound_inchikey": "FAYAUAZLLLJJGH-UHFFFAOYSA-N", "target_uniprot": "Q8TD19", "target_gene": "NEK9", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SNS-314\nSMILES: O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1\nTarget: NEK9 (Q8TD19), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0327"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "3-Phenyl-10-(2-phenylethyl)[1,2,4]triazino[4,3-a]benzimidazol-4-(10H)-one", "compound_smiles": "O=c1c(-c2ccccc2)nnc2n(CCc3ccccc3)c3ccccc3n12", "compound_inchikey": "KSXSOEGTPRCMSB-UHFFFAOYSA-N", "target_uniprot": "P29274", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 2, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-Phenyl-10-(2-phenylethyl)[1,2,4]triazino[4,3-a]benzimidazol-4-(10H)-one\nSMILES: O=c1c(-c2ccccc2)nnc2n(CCc3ccccc3)c3ccccc3n12\nTarget: P29274, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0328"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "BETULINIC ACID", "compound_smiles": "C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12", "compound_inchikey": "QGJZLNKBHJESQX-FZFNOLFKSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: BETULINIC ACID\nSMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12\nTarget: P42858, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0329"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "DUVOGLUSTAT", "compound_smiles": "OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O", "compound_inchikey": "LXBIFEVIBLOUGU-JGWLITMVSA-N", "target_uniprot": "Q14697", "activity_type": "Ki", "activity_value_nm": 14.0, "pchembl_value": 7.85, "publication_year": 1992, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: DUVOGLUSTAT\nSMILES: OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O\nTarget: Q14697, protein\nActivity: Ki = 14.0 nM (pChEMBL 7.85)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0330"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(5-((5-(Methylsulfonyl)-[1,1'-biphenyl]-3-yl)sulfonyl)thiazol-2-yl)methanamine", "compound_smiles": "CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1", "compound_inchikey": "HQPYHGXLGJSYMM-UHFFFAOYSA-N", "target_uniprot": "P58215", "activity_type": "IC50", "activity_value_nm": 860.0, "pchembl_value": 6.07, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (5-((5-(Methylsulfonyl)-[1,1'-biphenyl]-3-yl)sulfonyl)thiazol-2-yl)methanamine\nSMILES: CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1\nTarget: P58215, protein\nActivity: IC50 = 860.0 nM (pChEMBL 6.07)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0331"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-[4-(4-{2-[(5-Carboxy-pentyl)-(3-cyclohexyl-propyl)-sulfamoyl]-vinyl}-phenylcarbamoyl)-cyclohex-1-enyl]-malonic acid", "compound_smiles": "O=C(O)CCCCCN(CCCC1CCCCC1)S(=O)(=O)/C=C/c1ccc(NC(=O)C2CC=C(C(C(=O)O)C(=O)O)CC2)cc1", "compound_inchikey": "TVJLQUUMWUESAE-BSYVCWPDSA-N", "target_uniprot": "P43405", "target_gene": "SYK", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.388608071640132, "publication_year": 2001, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-[4-(4-{2-[(5-Carboxy-pentyl)-(3-cyclohexyl-propyl)-sulfamoyl]-vinyl}-phenylcarbamoyl)-cyclohex-1-enyl]-malonic acid\nSMILES: O=C(O)CCCCCN(CCCC1CCCCC1)S(=O)(=O)/C=C/c1ccc(NC(=O)C2CC=C(C(C(=O)O)C(=O)O)CC2)cc1\nTarget: SYK (P43405), kinase\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0332"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "OXAPROZIN", "compound_smiles": "O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1", "compound_inchikey": "OFPXSFXSNFPTHF-UHFFFAOYSA-N", "target_uniprot": "O15439", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.920818753952375, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: OXAPROZIN\nSMILES: O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1\nTarget: O15439, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0333"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "N-(2-((3,5-dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)ethyl)methanesulfonamide", "compound_smiles": "COc1cc(OC)cc(N(CCNS(C)(=O)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", "compound_inchikey": "YZRSMWKLOJZVAD-UHFFFAOYSA-N", "target_uniprot": "P11362", "target_gene": "FGFR1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(2-((3,5-dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)ethyl)methanesulfonamide\nSMILES: COc1cc(OC)cc(N(CCNS(C)(=O)=O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1\nTarget: FGFR1 (P11362), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0334"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "N-(2-amino-2-oxo-ethyl)-7-[3-(2,4-dichlorophenyl)propyl]-4-(dimethylamino)-2-[2-(1H-indol-3-yl)ethylamino]-N-isopropyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide", "compound_smiles": "CC(C)N(CC(N)=O)C(=O)c1cc2c(N(C)C)nc(NCCc3c[nH]c4ccccc34)nc2n1CCCc1ccc(Cl)cc1Cl", "compound_inchikey": "DGYXXVVLRDGURB-UHFFFAOYSA-N", "target_uniprot": "O15151", "activity_type": "Ki", "activity_value_nm": 620.0, "pchembl_value": 6.21, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-(2-amino-2-oxo-ethyl)-7-[3-(2,4-dichlorophenyl)propyl]-4-(dimethylamino)-2-[2-(1H-indol-3-yl)ethylamino]-N-isopropyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide\nSMILES: CC(C)N(CC(N)=O)C(=O)c1cc2c(N(C)C)nc(NCCc3c[nH]c4ccccc34)nc2n1CCCc1ccc(Cl)cc1Cl\nTarget: O15151, protein\nActivity: Ki = 620.0 nM (pChEMBL 6.21)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0335"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "methyl (S)-(4-methyl-5-((4-(2-((7-methylthieno[3,2-d]pyrimidin-4-yl)amino)propyl)piperazin-1-yl)sulfonyl)thiazol-2-yl)carbamate", "compound_smiles": "COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)s1", "compound_inchikey": "WDOIGTLGPBWFKJ-ZDUSSCGKSA-N", "target_uniprot": "Q92633", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: methyl (S)-(4-methyl-5-((4-(2-((7-methylthieno[3,2-d]pyrimidin-4-yl)amino)propyl)piperazin-1-yl)sulfonyl)thiazol-2-yl)carbamate\nSMILES: COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(C)csc34)CC2)s1\nTarget: Q92633, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0336"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "TOFACITINIB", "compound_smiles": "C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12", "compound_inchikey": "UJLAWZDWDVHWOW-YPMHNXCESA-N", "target_uniprot": "P29322", "target_gene": "EPHA8", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2008, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: TOFACITINIB\nSMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12\nTarget: EPHA8 (P29322), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0337"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17411337", "compound_smiles": "Cc1ccc(N=Nc2c(O)n(CN3CCOCC3)c3ccccc23)cc1", "compound_inchikey": "CCUONORJTUMTFB-UHFFFAOYSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Best measurement: 2 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17411337\nSMILES: Cc1ccc(N=Nc2c(O)n(CN3CCOCC3)c3ccccc23)cc1\nTarget: Q99700, protein\nResult: Best measurement: 2 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0338"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "GDC-0879", "compound_smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "compound_inchikey": "DEZZLWQELQORIU-UHFFFAOYSA-N", "target_uniprot": "P27361", "target_gene": "ERK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: GDC-0879\nSMILES: OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1\nTarget: ERK1 (P27361), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0339"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "WHI-P131", "compound_smiles": "COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC", "compound_inchikey": "HOZUXBLMYUPGPZ-UHFFFAOYSA-N", "target_uniprot": "Q8IVH8", "target_gene": "MAP4K3", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: WHI-P131\nSMILES: COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC\nTarget: MAP4K3 (Q8IVH8), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0340"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "5-carboxy-8-hydroxyquinoline", "compound_smiles": "O=C(O)c1ccc(O)c2ncccc12", "compound_inchikey": "JGRPKOGHYBAVMW-UHFFFAOYSA-N", "target_uniprot": "O15550", "activity_type": "IC50", "activity_value_nm": 200.0, "pchembl_value": 6.7, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 5-carboxy-8-hydroxyquinoline\nSMILES: O=C(O)c1ccc(O)c2ncccc12\nTarget: O15550, protein\nActivity: IC50 = 200.0 nM (pChEMBL 6.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0341"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid", "compound_smiles": "Cc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2", "compound_inchikey": "QYUJXIHOGIEIGB-UHFFFAOYSA-N", "target_uniprot": "P28482", "target_gene": "ERK2", "target_family": "kinase", "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid\nSMILES: Cc1ccc2c(c1)C1C=CCC1C(C(=O)O)N2\nTarget: ERK2 (P28482), kinase\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0342"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26663875", "compound_smiles": "O=C1C(=O)c2ccccc2C(O)=C1CCCCl", "compound_inchikey": "RQPXGDFPIUGKOK-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26663875\nSMILES: O=C1C(=O)c2ccccc2C(O)=C1CCCCl\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0343"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "1-(4-fluorophenyl)-4-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)azepan-2-one", "compound_smiles": "O=C1CC(c2nc(-c3ccncc3)no2)CCCN1c1ccc(F)cc1", "compound_inchikey": "OYGFGOFIFGYLGP-UHFFFAOYSA-N", "target_uniprot": "P34972", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(4-fluorophenyl)-4-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)azepan-2-one\nSMILES: O=C1CC(c2nc(-c3ccncc3)no2)CCCN1c1ccc(F)cc1\nTarget: P34972, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0344"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID17403107", "compound_smiles": "Cc1nc(N)nc(Nc2ccc(Cl)cc2)c1Br", "compound_inchikey": "WLUWADRUYNDGJO-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 5, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID17403107\nSMILES: Cc1nc(N)nc(Nc2ccc(Cl)cc2)c1Br\nTarget: O95398, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0345"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "N-(4-Guanidino-benzyl)-N'-(4-{[2-(4-guanidino-benzylcarbamoyl)-acetylamino]-methyl}-benzyl)-malonamide", "compound_smiles": "N=C(N)Nc1ccc(CNC(=O)CC(=O)NCc2ccc(CNC(=O)CC(=O)NCc3ccc(NC(=N)N)cc3)cc2)cc1", "compound_inchikey": "MKHBQTSGUUXUPV-UHFFFAOYSA-N", "target_uniprot": "Q15661", "activity_type": "Ki", "activity_value_nm": 680.0, "pchembl_value": 6.17, "publication_year": 2000, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-(4-Guanidino-benzyl)-N'-(4-{[2-(4-guanidino-benzylcarbamoyl)-acetylamino]-methyl}-benzyl)-malonamide\nSMILES: N=C(N)Nc1ccc(CNC(=O)CC(=O)NCc2ccc(CNC(=O)CC(=O)NCc3ccc(NC(=N)N)cc3)cc2)cc1\nTarget: Q15661, protein\nActivity: Ki = 680.0 nM (pChEMBL 6.17)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0346"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "I[CVVQDWGHHRC]T-NH2", "compound_smiles": "CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O", "compound_inchikey": "RDTRHBCZFDCUPW-IMDPBMAQSA-N", "target_uniprot": "P01024", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.2704176051536145, "publication_year": 2005, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: I[CVVQDWGHHRC]T-NH2\nSMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O\nTarget: P01024, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0347"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26660482", "compound_smiles": "COS(=O)(=O)[O-].Cn1nnc(CC[N+](C)(C)C)n1", "compound_inchikey": "MSFSCYANLKCIRX-UHFFFAOYSA-M", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26660482\nSMILES: COS(=O)(=O)[O-].Cn1nnc(CC[N+](C)(C)C)n1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0348"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "TRANILAST", "compound_smiles": "COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC", "compound_inchikey": "NZHGWWWHIYHZNX-CSKARUKUSA-N", "target_uniprot": "O15439", "activity_type": "IC50", "activity_value_nm": 1000.0, "pchembl_value": 6.0, "publication_year": 2013, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: TRANILAST\nSMILES: COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC\nTarget: O15439, protein\nActivity: IC50 = 1000.0 nM (pChEMBL 6.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0349"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24810816", "compound_smiles": "Cc1ccc(Cl)cc1N=C(S)N(Cc1cccs1)C1CCCC1", "compound_inchikey": "CJGAHDGWPONGMN-UHFFFAOYSA-N", "target_uniprot": "P35372", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24810816\nSMILES: Cc1ccc(Cl)cc1N=C(S)N(Cc1cccs1)C1CCCC1\nTarget: P35372, protein\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0350"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "SID103904189", "compound_smiles": "OC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1", "compound_inchikey": "FUMCKNCUEAQHCV-UHFFFAOYSA-N", "target_uniprot": "O43781", "activity_type": "Ki", "activity_value_nm": 5.012, "pchembl_value": 8.3, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SID103904189\nSMILES: OC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1\nTarget: O43781, protein\nActivity: Ki = 5.0 nM (pChEMBL 8.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0351"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "4-(2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide", "compound_smiles": "N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1N", "compound_inchikey": "DQMMXAIHRCDFHS-UHFFFAOYSA-N", "target_uniprot": "Q14524", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Active against 3 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide\nSMILES: N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1N\nTarget: Q14524, protein\nContext: Active against 3 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0352"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24805994", "compound_smiles": "O=C(NC(=S)Nc1cccc2cccnc12)c1cccs1", "compound_inchikey": "XDHSYBVDZZESJO-UHFFFAOYSA-N", "target_uniprot": "P53350", "target_gene": "PLK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24805994\nSMILES: O=C(NC(=S)Nc1cccc2cccnc12)c1cccs1\nTarget: PLK1 (P53350), kinase\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0353"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-(2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide", "compound_smiles": "N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1", "compound_inchikey": "BBBMEBSYGLNEGJ-UHFFFAOYSA-N", "target_uniprot": "Q14524", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.5", "pchembl_value": 4.522878745280337, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-(2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy)-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide\nSMILES: N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1\nTarget: Q14524, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.5\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0354"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17411946", "compound_smiles": "Oc1ccccc1-c1cc(-c2ccccc2)no1", "compound_inchikey": "XWLIMTFPYMGWEB-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17411946\nSMILES: Oc1ccccc1-c1cc(-c2ccccc2)no1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0355"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "3-[(2,4,6-trimethoxyphenyl)methylidenyl]-indolin-2-one", "compound_smiles": "COc1cc(OC)c(/C=C2\\C(=O)Nc3ccccc32)c(OC)c1", "compound_inchikey": "JBJYTZXCZDNOJW-RAXLEYEMSA-N", "target_uniprot": "Q9BV86", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: CSNK1E, CSNK1D", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-[(2,4,6-trimethoxyphenyl)methylidenyl]-indolin-2-one\nSMILES: COc1cc(OC)c(/C=C2\\C(=O)Nc3ccccc32)c(OC)c1\nTarget: Q9BV86, protein\nContext: Known active against: CSNK1E, CSNK1D\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0356"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US8552202, Compound 15", "compound_smiles": "C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1", "compound_inchikey": "GXCSFFZWKWHFDR-YKHRXLODSA-N", "target_uniprot": "P07858", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2013, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US8552202, Compound 15\nSMILES: C[C@H]1CC[C@H]([C@H](NC(=O)c2cccc(-n3ccnc3)c2)C(=O)N2C[C@H](F)[C@H]3OCC(=O)[C@H]32)CC1\nTarget: P07858, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0357"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "1-[4-(1-Oxo-2,3-dihydro-1H-isoindol-4-yl)-phenyl]-3-m-tolyl-urea", "compound_smiles": "Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1", "compound_inchikey": "ZAARMHXLYCHRAK-UHFFFAOYSA-N", "target_uniprot": "Q13153", "target_gene": "PAK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-[4-(1-Oxo-2,3-dihydro-1H-isoindol-4-yl)-phenyl]-3-m-tolyl-urea\nSMILES: Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1\nTarget: PAK1 (Q13153), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0358"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14724646", "compound_smiles": "O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3CC=CCC3C2=O)CC1", "compound_inchikey": "XDBFATBUZYCXKI-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14724646\nSMILES: O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)C3CC=CCC3C2=O)CC1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0359"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4263203", "compound_smiles": "O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1", "compound_inchikey": "JSRJHJSVFGCCLW-UHFFFAOYSA-N", "target_uniprot": "P11940", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4263203\nSMILES: O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1\nTarget: P11940, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0360"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Flavopiridol", "compound_smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-UHFFFAOYSA-N", "target_uniprot": "Q8NI60", "target_gene": "ADCK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Flavopiridol\nSMILES: CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1\nTarget: ADCK3 (Q8NI60), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0361"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "ACETYLCHOLINE", "compound_smiles": "CC(=O)OCC[N+](C)(C)C", "compound_inchikey": "OIPILFWXSMYKGL-UHFFFAOYSA-N", "target_uniprot": "O95342", "target_gene": null, "target_family": null, "num_active_targets": 4, "num_inactive_targets": 2, "active_context": "Active against 4 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: ACETYLCHOLINE\nSMILES: CC(=O)OCC[N+](C)(C)C\nTarget: O95342, protein\nContext: Active against 4 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0362"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID125311388", "compound_smiles": "Cc1ccc(N2C(=O)[C@@H]3C(c4ccc(F)cc4)=NO[C@@H]3C2=O)cc1", "compound_inchikey": "XIDKLXTXDWKNPW-ZBFHGGJFSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID125311388\nSMILES: Cc1ccc(N2C(=O)[C@@H]3C(c4ccc(F)cc4)=NO[C@@H]3C2=O)cc1\nTarget: P42858, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0363"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "MELOXICAM", "compound_smiles": "Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1", "compound_inchikey": "ZRVUJXDFFKFLMG-UHFFFAOYSA-N", "target_uniprot": "P35222", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: MELOXICAM\nSMILES: Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1\nTarget: P35222, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0364"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID14743968", "compound_smiles": "CCC(CC)c1nnc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)s1", "compound_inchikey": "WUEYWWVFLYZUQS-UHFFFAOYSA-N", "target_uniprot": "P17861", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14743968\nSMILES: CCC(CC)c1nnc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)s1\nTarget: P17861, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0365"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SB-202190", "compound_smiles": "Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1", "compound_inchikey": "QHKYPYXTTXKZST-UHFFFAOYSA-N", "target_uniprot": "P07332", "target_gene": "FES", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2008, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SB-202190\nSMILES: Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1\nTarget: FES (P07332), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0366"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "STAUROSPORINE", "compound_smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4", "compound_inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-N", "target_uniprot": "Q09013", "activity_type": "Kd", "activity_value_nm": 3.5, "pchembl_value": 8.46, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "DMPK", "target_family": "kinase", "context_text": "Compound: STAUROSPORINE\nSMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4\nTarget: DMPK (Q09013), kinase\nActivity: Kd = 3.5 nM (pChEMBL 8.46)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0367"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-hydroxy-6-(2-(4-(((2-phenylcyclopropyl)amino)methyl)piperidin-1-yl)ethoxy)nicotinamide TFA Salt::US11352322, Compound 97", "compound_smiles": "O=C(NO)c1ccc(OCCN2CCC(CNC3CC3c3ccccc3)CC2)nc1", "compound_inchikey": "JTOPKBRGGPKQCE-UHFFFAOYSA-N", "target_uniprot": "Q9UBN7", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-hydroxy-6-(2-(4-(((2-phenylcyclopropyl)amino)methyl)piperidin-1-yl)ethoxy)nicotinamide TFA Salt::US11352322, Compound 97\nSMILES: O=C(NO)c1ccc(OCCN2CCC(CNC3CC3c3ccccc3)CC2)nc1\nTarget: Q9UBN7, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0368"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "AEE-788", "compound_smiles": "CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1", "compound_inchikey": "OONFNUWBHFSNBT-HXUWFJFHSA-N", "target_uniprot": "P17612", "target_gene": "PKAC-alpha", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: AEE-788\nSMILES: CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1\nTarget: PKAC-alpha (P17612), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0369"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26671576", "compound_smiles": "O=C(O)CC(NNC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1", "compound_inchikey": "BWVSAVYSJYJQHU-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26671576\nSMILES: O=C(O)CC(NNC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0370"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "AZD-5438", "compound_smiles": "Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C", "compound_inchikey": "WJRRGYBTGDJBFX-UHFFFAOYSA-N", "target_uniprot": "P30281", "activity_type": "IC50", "activity_value_nm": 21.0, "pchembl_value": 7.68, "publication_year": 2008, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: AZD-5438\nSMILES: Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C\nTarget: P30281, protein\nActivity: IC50 = 21.0 nM (pChEMBL 7.68)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0371"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "OSIMERTINIB", "compound_smiles": "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C", "compound_inchikey": "DUYJMQONPNNFPI-UHFFFAOYSA-N", "target_uniprot": "Q16644", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: OSIMERTINIB\nSMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C\nTarget: Q16644, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0372"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-(cyclopentylamino)-2-(2,5-dibromo-4-methylbenzylamino)-N-(3-(2-oxooxazolidin-3-yl)propyl)pyrimidine-5-carboxamide", "compound_smiles": "Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCC3)n2)cc1Br", "compound_inchikey": "BPLPIBNWDLPUKP-UHFFFAOYSA-N", "target_uniprot": "O14936", "activity_type": "Ki", "activity_value_nm": 11.0, "pchembl_value": 7.96, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "CASK", "target_family": "kinase", "context_text": "Compound: 4-(cyclopentylamino)-2-(2,5-dibromo-4-methylbenzylamino)-N-(3-(2-oxooxazolidin-3-yl)propyl)pyrimidine-5-carboxamide\nSMILES: Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCC3)n2)cc1Br\nTarget: CASK (O14936), kinase\nActivity: Ki = 11.0 nM (pChEMBL 7.96)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0373"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24836441", "compound_smiles": "Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccs1", "compound_inchikey": "BXQCXQRAXFXMMD-CXUHLZMHSA-N", "target_uniprot": "P37840", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24836441\nSMILES: Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccs1\nTarget: P37840, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0374"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904764", "compound_smiles": "Cc1nccn2c(-c3ccnc(NCCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12", "compound_inchikey": "YPDWGKSFVMASOZ-UHFFFAOYSA-N", "target_uniprot": "Q9NWZ3", "target_gene": "IRAK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904764\nSMILES: Cc1nccn2c(-c3ccnc(NCCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12\nTarget: IRAK4 (Q9NWZ3), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0375"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID864512", "compound_smiles": "Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccnc2)no1", "compound_inchikey": "DPDDARBOGDKAPW-UHFFFAOYSA-N", "target_uniprot": "Q6W5P4", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID864512\nSMILES: Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2cccnc2)no1\nTarget: Q6W5P4, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0376"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "DIHYDROERGOTAMINE MESYLATE", "compound_smiles": "CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O", "compound_inchikey": "ADYPXRFPBQGGAH-UMYZUSPBSA-N", "target_uniprot": "P47898", "activity_type": "Ki", "activity_value_nm": 31.3, "pchembl_value": 7.5, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: DIHYDROERGOTAMINE MESYLATE\nSMILES: CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O\nTarget: P47898, protein\nActivity: Ki = 31.3 nM (pChEMBL 7.50)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0377"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "1-(4-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b][1,4]diazepin-6-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea", "compound_smiles": "Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2", "compound_inchikey": "QONPPIZSNSSCSK-UHFFFAOYSA-N", "target_uniprot": "Q12851", "activity_type": "Ki", "activity_value_nm": 199.53, "pchembl_value": 6.7, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "MAP4K2", "target_family": "kinase", "context_text": "Compound: 1-(4-(4-amino-8,9-dihydro-7H-pyrimido[5,4-b][1,4]diazepin-6-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea\nSMILES: Nc1ncnc2c1N=C(c1ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc1)CCN2\nTarget: MAP4K2 (Q12851), kinase\nActivity: Ki = 199.5 nM (pChEMBL 6.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0378"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "TRANS-ASARONE", "compound_smiles": "C/C=C/c1cc(OC)c(OC)cc1OC", "compound_inchikey": "RKFAZBXYICVSKP-AATRIKPKSA-N", "target_uniprot": "P04035", "activity_type": "IC50", "activity_value_nm": 36.31, "pchembl_value": 7.44, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: TRANS-ASARONE\nSMILES: C/C=C/c1cc(OC)c(OC)cc1OC\nTarget: P04035, protein\nActivity: IC50 = 36.3 nM (pChEMBL 7.44)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0379"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Brivanib", "compound_smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1", "compound_inchikey": "WCWUXEGQKLTGDX-UHFFFAOYSA-N", "target_uniprot": "P21709", "target_gene": "EPHA1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Brivanib\nSMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1\nTarget: EPHA1 (P21709), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0380"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904982", "compound_smiles": "O=c1[nH]c2sc3c(c2c2nc(-c4cccnc4)nn12)CCCC3", "compound_inchikey": "YRWZRNPWLKELTF-UHFFFAOYSA-N", "target_uniprot": "Q7L7X3", "target_gene": "TAOK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904982\nSMILES: O=c1[nH]c2sc3c(c2c2nc(-c4cccnc4)nn12)CCCC3\nTarget: TAOK1 (Q7L7X3), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0381"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "PROBUCOL", "compound_smiles": "CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1", "compound_inchikey": "FYPMFJGVHOHGLL-UHFFFAOYSA-N", "target_uniprot": "P63279", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: PROBUCOL\nSMILES: CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1\nTarget: P63279, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0382"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "rac-N-Benzyl-2-azatricyclo[3.3.1.13,7]decan-1-ol hydrochloride", "compound_smiles": "Cl.OC12CC3CC(CC(C3)N1Cc1ccccc1)C2", "compound_inchikey": "ZHHLHBNBIKLLJG-UHFFFAOYSA-N", "target_uniprot": "P18089", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: rac-N-Benzyl-2-azatricyclo[3.3.1.13,7]decan-1-ol hydrochloride\nSMILES: Cl.OC12CC3CC(CC(C3)N1Cc1ccccc1)C2\nTarget: P18089, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0383"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "CHEMBL3344501::US9566312, Compound 2.17.4", "compound_smiles": "C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)CN2CCN(CCOC)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C", "compound_inchikey": "KQZKQPCMHFSLEK-ZXVPZRJPSA-N", "target_uniprot": "P62937", "activity_type": "Kd", "activity_value_nm": 0.6, "pchembl_value": 9.22, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: CHEMBL3344501::US9566312, Compound 2.17.4\nSMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)CN2CCN(CCOC)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C\nTarget: P62937, protein\nActivity: Kd = 0.6 nM (pChEMBL 9.22)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0384"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "5-fluoro-N2,N4-diphenylpyrimidine-2,4-diamine", "compound_smiles": "Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1", "compound_inchikey": "IOBVCHJTLVPPBR-UHFFFAOYSA-N", "target_uniprot": "P11309", "target_gene": "PIM1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-fluoro-N2,N4-diphenylpyrimidine-2,4-diamine\nSMILES: Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1\nTarget: PIM1 (P11309), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0385"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "CHEMBL1784351::N-(4-((4-(2-(3,5-dimethylisoxazol-4-yl)ethyl)piperidin-1-ylsulfonyl)methyl)-1-methylpiperidin-4-yl)-N-hydroxyformamide::US10322143, Compound 14j", "compound_smiles": "Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C)CC2)CC1", "compound_inchikey": "IHEWXNWFNBGUFE-UHFFFAOYSA-N", "target_uniprot": "P45452", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: CHEMBL1784351::N-(4-((4-(2-(3,5-dimethylisoxazol-4-yl)ethyl)piperidin-1-ylsulfonyl)methyl)-1-methylpiperidin-4-yl)-N-hydroxyformamide::US10322143, Compound 14j\nSMILES: Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C)CC2)CC1\nTarget: P45452, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0386"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-(4-chlorophenyl)-5-(1-methyl-4-(quinolin-5-ylmethylamino)-1H-imidazol-5-yl)-1,3,4-oxadiazol-2-amine", "compound_smiles": "Cn1cnc(NCc2cccc3ncccc23)c1-c1nnc(Nc2ccc(Cl)cc2)o1", "compound_inchikey": "FKYWSZYVHGDUPF-UHFFFAOYSA-N", "target_uniprot": "P17948", "target_gene": "FLT1", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2006, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(4-chlorophenyl)-5-(1-methyl-4-(quinolin-5-ylmethylamino)-1H-imidazol-5-yl)-1,3,4-oxadiazol-2-amine\nSMILES: Cn1cnc(NCc2cccc3ncccc23)c1-c1nnc(Nc2ccc(Cl)cc2)o1\nTarget: FLT1 (P17948), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0387"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "627908-92-3", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1", "compound_inchikey": "CTNPALGJUAXMMC-UHFFFAOYSA-N", "target_uniprot": "P24723", "target_gene": "PRKCH", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 627908-92-3\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1\nTarget: PRKCH (P24723), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0388"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-{2-(4-Amino-cyclohexyl)-2-[((6S,8aS)-4-oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carbonyl)-amino]-acetyl}-5-methyl-thiazole-2-carboxylic acid", "compound_smiles": "Cc1nc(C(=O)C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)[C@H]2CC[C@H](N)CC2)sc1C(=O)O", "compound_inchikey": "DWUQFZTZODUVSJ-LSLDVHGISA-N", "target_uniprot": "P07477", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.2", "pchembl_value": 4.188543321678573, "publication_year": 2001, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-{2-(4-Amino-cyclohexyl)-2-[((6S,8aS)-4-oxo-2-phenylmethanesulfonyl-octahydro-pyrrolo[1,2-a]pyrazine-6-carbonyl)-amino]-acetyl}-5-methyl-thiazole-2-carboxylic acid\nSMILES: Cc1nc(C(=O)C(NC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)[C@H]2CC[C@H](N)CC2)sc1C(=O)O\nTarget: P07477, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.2\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0389"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "RIDAFOROLIMUS", "compound_smiles": "CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C", "compound_inchikey": "BUROJSBIWGDYCN-GAUTUEMISA-N", "target_uniprot": "O43683", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: RIDAFOROLIMUS\nSMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OP(C)(C)=O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C\nTarget: O43683, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0390"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruxolitinib phosphate", "compound_smiles": "N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O", "compound_inchikey": "JFMWPOCYMYGEDM-UHFFFAOYSA-N", "target_uniprot": "Q9BYT3", "target_gene": "STK33", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruxolitinib phosphate\nSMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O\nTarget: STK33 (Q9BYT3), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0391"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26725843", "compound_smiles": "N/C(=N\\N=C\\c1ccc([N+](=O)[O-])cc1)c1nonc1N", "compound_inchikey": "FHMGFNBZNMKHGW-WLRTZDKTSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26725843\nSMILES: N/C(=N\\N=C\\c1ccc([N+](=O)[O-])cc1)c1nonc1N\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0392"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "DIGITOXIN", "compound_smiles": "C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O", "compound_inchikey": "WDJUZGPOPHTGOT-XUDUSOBPSA-N", "target_uniprot": "P40763", "activity_type": "IC50", "activity_value_nm": 700.0, "pchembl_value": 6.16, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: DIGITOXIN\nSMILES: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O\nTarget: P40763, protein\nActivity: IC50 = 700.0 nM (pChEMBL 6.16)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0393"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione; (2,3-Bis(2-hydroxyethyl)thiol-1,4-napthoquinone)", "compound_smiles": "O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21", "compound_inchikey": "MAASHDQFQDDECQ-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione; (2,3-Bis(2-hydroxyethyl)thiol-1,4-napthoquinone)\nSMILES: O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0394"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US11292791, Example 335", "compound_smiles": "COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N3CC[C@H](NC(C)=O)C3)c2CC[C@@H]1C", "compound_inchikey": "CRALXHKDQHCVTQ-HKUYNNGSSA-N", "target_uniprot": "O60885", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US11292791, Example 335\nSMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N3CC[C@H](NC(C)=O)C3)c2CC[C@@H]1C\nTarget: O60885, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0395"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "(2E)-3-(4-Methoxyphenyl)-N-(prop-2-yn-1-yl)prop-2-enamide", "compound_smiles": "C#CCNC(=O)/C=C/c1ccc(OC)cc1", "compound_inchikey": "YNWQCBGTGGXNSA-RMKNXTFCSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (2E)-3-(4-Methoxyphenyl)-N-(prop-2-yn-1-yl)prop-2-enamide\nSMILES: C#CCNC(=O)/C=C/c1ccc(OC)cc1\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0396"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "3-(2-Iodo-3-methoxybenzyl)-1-(3-phenylpropyl)piperazine-2,5-dione", "compound_smiles": "COc1cccc(CC2NC(=O)CN(CCCc3ccccc3)C2=O)c1I", "compound_inchikey": "QLPZNJWLUYAAEB-UHFFFAOYSA-N", "target_uniprot": "P35372", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(2-Iodo-3-methoxybenzyl)-1-(3-phenylpropyl)piperazine-2,5-dione\nSMILES: COc1cccc(CC2NC(=O)CN(CCCc3ccccc3)C2=O)c1I\nTarget: P35372, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0397"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID7978350", "compound_smiles": "COC(=O)Cc1cc(O)nc(Nc2nc3ccccc3o2)n1", "compound_inchikey": "XEGSTCHAOIVDPY-UHFFFAOYSA-N", "target_uniprot": "Q8IUX4", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7978350\nSMILES: COC(=O)Cc1cc(O)nc(Nc2nc3ccccc3o2)n1\nTarget: Q8IUX4, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0398"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "VERAPAMIL", "compound_smiles": "COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC", "compound_inchikey": "SGTNSNPWRIOYBX-UHFFFAOYSA-N", "target_uniprot": "Q13936", "activity_type": "IC50", "activity_value_nm": 150.0, "pchembl_value": 6.82, "publication_year": 1993, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: VERAPAMIL\nSMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC\nTarget: Q13936, protein\nActivity: IC50 = 150.0 nM (pChEMBL 6.82)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0399"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "5-(1-(Cyclopropylmethyl)-5-((exo)-3-(oxetan-3-yl)-3-azabicyclo-[3.1.0]hexan-6-yl)-1H-pyrazol-3-yl)-3-(trifluoromethyl)pyridin-2-amine", "compound_smiles": "Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F", "compound_inchikey": "IRPVABHDSJVBNZ-QWHZDKJVSA-N", "target_uniprot": "P45983", "target_gene": "JNK1", "target_family": "kinase", "num_active_targets": 6, "num_inactive_targets": 1, "active_context": "Known active against: TRKA, EPHA7, DLK", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-(1-(Cyclopropylmethyl)-5-((exo)-3-(oxetan-3-yl)-3-azabicyclo-[3.1.0]hexan-6-yl)-1H-pyrazol-3-yl)-3-(trifluoromethyl)pyridin-2-amine\nSMILES: Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)n(CC3CC3)n2)cc1C(F)(F)F\nTarget: JNK1 (P45983), kinase\nContext: Known active against: TRKA, EPHA7, DLK\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0400"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24812715", "compound_smiles": "CN1CCC2(CC1)N=C(S)C(c1ccc(F)cc1)=N2", "compound_inchikey": "VAGKDDNUHCEWEH-UHFFFAOYSA-N", "target_uniprot": "P46063", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24812715\nSMILES: CN1CCC2(CC1)N=C(S)C(c1ccc(F)cc1)=N2\nTarget: P46063, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0401"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "R-406", "compound_smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC", "compound_inchikey": "NHHQJBCNYHBUSI-UHFFFAOYSA-N", "target_uniprot": "P08631", "activity_type": "Kd", "activity_value_nm": 150.0, "pchembl_value": 6.82, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "HCK", "target_family": "kinase", "context_text": "Compound: R-406\nSMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC\nTarget: HCK (P08631), kinase\nActivity: Kd = 150.0 nM (pChEMBL 6.82)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0402"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "A-674563", "compound_smiles": "Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12", "compound_inchikey": "BPNUQXPIQBZCMR-UHFFFAOYSA-N", "target_uniprot": "P08631", "target_gene": "HCK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: A-674563\nSMILES: Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12\nTarget: HCK (P08631), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0403"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "3-(benzo[d][1,3]dioxol-5-yl)-N-(4-methoxybenzyl)-3-phenylpropan-1-amine", "compound_smiles": "COc1ccc(CNCCC(c2ccccc2)c2ccc3c(c2)OCO3)cc1", "compound_inchikey": "MSMGILWIFGCKCS-UHFFFAOYSA-N", "target_uniprot": "P39748", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-(benzo[d][1,3]dioxol-5-yl)-N-(4-methoxybenzyl)-3-phenylpropan-1-amine\nSMILES: COc1ccc(CNCCC(c2ccccc2)c2ccc3c(c2)OCO3)cc1\nTarget: P39748, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0404"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "627908-92-3", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1", "compound_inchikey": "CTNPALGJUAXMMC-UHFFFAOYSA-N", "target_uniprot": "Q13705", "target_gene": "ACVR2B", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 627908-92-3\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1\nTarget: ACVR2B (Q13705), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0405"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "6-Methoxymethyl-3a,5b-dimethyl-3,8,11-trioxo-2,3,3a,4,5,5b,11,11b-octahydro-1H,6H,8H-7,10-dioxa-cyclopenta[j]acephenanthrylene-5-carboxylic acid methyl ester", "compound_smiles": "COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1C(=O)OC", "compound_inchikey": "ZECFBQSMEPCVGW-SCVGUQNHSA-N", "target_uniprot": "P07900", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2001, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 6-Methoxymethyl-3a,5b-dimethyl-3,8,11-trioxo-2,3,3a,4,5,5b,11,11b-octahydro-1H,6H,8H-7,10-dioxa-cyclopenta[j]acephenanthrylene-5-carboxylic acid methyl ester\nSMILES: COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1C(=O)OC\nTarget: P07900, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0406"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruboxistaurin", "compound_smiles": "CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1", "compound_inchikey": "ZCBUQCWBWNUWSU-UHFFFAOYSA-N", "target_uniprot": "Q05397", "target_gene": "FAK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruboxistaurin\nSMILES: CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1\nTarget: FAK (Q05397), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0407"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Tofacitinib", "compound_smiles": "CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12", "compound_inchikey": "UJLAWZDWDVHWOW-UHFFFAOYSA-N", "target_uniprot": "Q8IWQ3", "target_gene": "BRSK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Tofacitinib\nSMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12\nTarget: BRSK2 (Q8IWQ3), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0408"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "5,8-Dimethoxy[1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-amine", "compound_smiles": "COc1ccc(OC)c2c1sc1nnc(N)n12", "compound_inchikey": "FSNNMBVVDWKKCB-UHFFFAOYSA-N", "target_uniprot": "Q9H0J9", "activity_type": "IC50", "activity_value_nm": 160.0, "pchembl_value": 6.8, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 5,8-Dimethoxy[1,2,4]triazolo[3,4-b][1,3]benzothiazol-3-amine\nSMILES: COc1ccc(OC)c2c1sc1nnc(N)n12\nTarget: Q9H0J9, protein\nActivity: IC50 = 160.0 nM (pChEMBL 6.80)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0409"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904350", "compound_smiles": "Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1", "compound_inchikey": "OQNPAZRZCXFOBC-UHFFFAOYSA-N", "target_uniprot": "O94806", "target_gene": "PRKD3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904350\nSMILES: Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1\nTarget: PRKD3 (O94806), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0410"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "LESTAURTINIB", "compound_smiles": "C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O", "compound_inchikey": "UIARLYUEJFELEN-LROUJFHJSA-N", "target_uniprot": "Q8IW41", "target_gene": "MAPKAPK5", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: LESTAURTINIB\nSMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O\nTarget: MAPKAPK5 (Q8IW41), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0411"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "2-(4-(4-((2-(2,4-dichlorophenoxy)ethyl)carbamoyl)-5-phenylisoxazol-3-yl)-3-chlorophenyl)acetic acid", "compound_smiles": "O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1", "compound_inchikey": "SUEZNXXKBMUSQM-UHFFFAOYSA-N", "target_uniprot": "Q03181", "activity_type": "EC50", "activity_value_nm": 80.0, "pchembl_value": 7.1, "publication_year": 2006, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2-(4-(4-((2-(2,4-dichlorophenoxy)ethyl)carbamoyl)-5-phenylisoxazol-3-yl)-3-chlorophenyl)acetic acid\nSMILES: O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1\nTarget: Q03181, protein\nActivity: EC50 = 80.0 nM (pChEMBL 7.10)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0412"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Tofacitinib", "compound_smiles": "CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12", "compound_inchikey": "UJLAWZDWDVHWOW-UHFFFAOYSA-N", "target_uniprot": "P45984", "target_gene": "JNK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Tofacitinib\nSMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12\nTarget: JNK2 (P45984), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0413"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID17413392", "compound_smiles": "Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1", "compound_inchikey": "ZQJTYJZLKBRKPC-UHFFFAOYSA-N", "target_uniprot": "P62826", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 4, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID17413392\nSMILES: Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1\nTarget: P62826, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0414"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-(3-methoxypropyl)-N-((1-(prop-2-ynyl)piperidin-3-yl)methyl)naphthalene-2-sulfonamide", "compound_smiles": "C#CCN1CCCC(CN(CCCOC)S(=O)(=O)c2ccc3ccccc3c2)C1", "compound_inchikey": "SJQLNDVTQXMBPO-UHFFFAOYSA-N", "target_uniprot": "P27338", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(3-methoxypropyl)-N-((1-(prop-2-ynyl)piperidin-3-yl)methyl)naphthalene-2-sulfonamide\nSMILES: C#CCN1CCCC(CN(CCCOC)S(=O)(=O)c2ccc3ccccc3c2)C1\nTarget: P27338, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0415"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID857588", "compound_smiles": "COc1ccc(-n2c(NC(=O)c3ccco3)c(C#N)c3nc4ccccc4nc32)cc1", "compound_inchikey": "NVEWRZOTEWLEOS-UHFFFAOYSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID857588\nSMILES: COc1ccc(-n2c(NC(=O)c3ccco3)c(C#N)c3nc4ccccc4nc32)cc1\nTarget: P42858, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0416"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24836719", "compound_smiles": "CC1=C/C(=N\\NC(=S)Nc2cccnc2)CC(C)(C)C1", "compound_inchikey": "GQPRFYNCYULXIG-QGOAFFKASA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24836719\nSMILES: CC1=C/C(=N\\NC(=S)Nc2cccnc2)CC(C)(C)C1\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0417"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US9409892, 143", "compound_smiles": "CC(C)(CNC(=O)c1nc(-c2ccccc2)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O", "compound_inchikey": "HTVTWRBOFUPCKE-UHFFFAOYSA-N", "target_uniprot": "Q9GZT9", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 88 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.1", "pchembl_value": 4.051724744715072, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US9409892, 143\nSMILES: CC(C)(CNC(=O)c1nc(-c2ccccc2)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O\nTarget: Q9GZT9, protein\nResult: Best measurement: 88 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.1\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0418"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "1-(2-phenylquinolin-7-yl)-3-[(1s,3s)-3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine", "compound_smiles": "CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1", "compound_inchikey": "PDJARQSWGDDFHH-PSWAGMNNSA-N", "target_uniprot": "Q16659", "activity_type": "IC50", "activity_value_nm": 210.0, "pchembl_value": 6.68, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "ERK3", "target_family": "kinase", "context_text": "Compound: 1-(2-phenylquinolin-7-yl)-3-[(1s,3s)-3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine\nSMILES: CN1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1\nTarget: ERK3 (Q16659), kinase\nActivity: IC50 = 210.0 nM (pChEMBL 6.68)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0419"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "5,4'-Dihydroxyflavone", "compound_smiles": "O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12", "compound_inchikey": "OKRNDQLCMXUCGG-UHFFFAOYSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5,4'-Dihydroxyflavone\nSMILES: O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0420"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "STAUROSPORINE", "compound_smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4", "compound_inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-N", "target_uniprot": "Q6DT37", "activity_type": "IC50", "activity_value_nm": 0.19, "pchembl_value": 9.72, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "DMPK2", "target_family": "kinase", "context_text": "Compound: STAUROSPORINE\nSMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4\nTarget: DMPK2 (Q6DT37), kinase\nActivity: IC50 = 0.2 nM (pChEMBL 9.72)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0421"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "4-(3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl)-1-(4-fluorophenyl)azepan-2-one", "compound_smiles": "O=C1CC(c2nc(-c3ccc(Cl)cc3)no2)CCCN1c1ccc(F)cc1", "compound_inchikey": "MDCJRHLGWLZWIM-UHFFFAOYSA-N", "target_uniprot": "P21554", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-(3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl)-1-(4-fluorophenyl)azepan-2-one\nSMILES: O=C1CC(c2nc(-c3ccc(Cl)cc3)no2)CCCN1c1ccc(F)cc1\nTarget: P21554, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0422"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "3-(8-hydroxyquinolin-6-yl)-N-(3-phenylpropyl)benzamide", "compound_smiles": "O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1", "compound_inchikey": "NYKBXXGHEMXSBB-UHFFFAOYSA-N", "target_uniprot": "O94953", "activity_type": "IC50", "activity_value_nm": 10.0, "pchembl_value": 8.0, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-(8-hydroxyquinolin-6-yl)-N-(3-phenylpropyl)benzamide\nSMILES: O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1\nTarget: O94953, protein\nActivity: IC50 = 10.0 nM (pChEMBL 8.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0423"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "methyl ((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-D-prolinate", "compound_smiles": "COC(=O)[C@H]1CCCN1C(=O)Nc1c2c(cc3c1CCC3)CCC2", "compound_inchikey": "XMKKVQMFKVTCQA-MRXNPFEDSA-N", "target_uniprot": "Q96P20", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: methyl ((1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl)-D-prolinate\nSMILES: COC(=O)[C@H]1CCCN1C(=O)Nc1c2c(cc3c1CCC3)CCC2\nTarget: Q96P20, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0424"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "THIOPERAMIDE", "compound_smiles": "S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1", "compound_inchikey": "QKDDJDBFONZGBW-UHFFFAOYSA-N", "target_uniprot": "Q9Y6A2", "activity_type": "IC50", "activity_value_nm": 430.0, "pchembl_value": 6.37, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: THIOPERAMIDE\nSMILES: S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1\nTarget: Q9Y6A2, protein\nActivity: IC50 = 430.0 nM (pChEMBL 6.37)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0425"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "1-Phenyl-3-[2-(thieno[3,2-b]pyridin-7-ylthio)phenyl]-urea", "compound_smiles": "O=C(Nc1ccccc1)Nc1ccccc1Sc1ccnc2ccsc12", "compound_inchikey": "MPOSSAPNRISKFF-UHFFFAOYSA-N", "target_uniprot": "P35968", "target_gene": "VEGFR2", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2015, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-Phenyl-3-[2-(thieno[3,2-b]pyridin-7-ylthio)phenyl]-urea\nSMILES: O=C(Nc1ccccc1)Nc1ccccc1Sc1ccnc2ccsc12\nTarget: VEGFR2 (P35968), kinase\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0426"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(4-phenylpiperazine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-1-fluorovinyl)nicotinonitrile::US10246429, Example 131", "compound_smiles": "C[C@]1(c2cc(/C=C(\\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCN(c4ccccc4)CC3)C[C@H]21", "compound_inchikey": "DLHIENGTCWBBLF-MMNKXQQRSA-N", "target_uniprot": "P07339", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 6-((Z)-2-(3-((1S,5S,6S)-3-amino-5-methyl-1-(4-phenylpiperazine-1-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl)-4-fluorophenyl)-1-fluorovinyl)nicotinonitrile::US10246429, Example 131\nSMILES: C[C@]1(c2cc(/C=C(\\F)c3ccc(C#N)cn3)ccc2F)N=C(N)S[C@@]2(C(=O)N3CCN(c4ccccc4)CC3)C[C@H]21\nTarget: P07339, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0427"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "3-ethyl-8-((2-methylimidazo[2,1-b]thiazol-6-yl)methyl)-7-(oxetan-3-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione", "compound_smiles": "CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC1COC1", "compound_inchikey": "FJDRFUYWOVFIPP-UHFFFAOYSA-N", "target_uniprot": "P17752", "activity_type": "Kd", "activity_value_nm": 3.2, "pchembl_value": 8.49, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-ethyl-8-((2-methylimidazo[2,1-b]thiazol-6-yl)methyl)-7-(oxetan-3-ylmethyl)-3,7-dihydro-1H-purine-2,6-dione\nSMILES: CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC1COC1\nTarget: P17752, protein\nActivity: Kd = 3.2 nM (pChEMBL 8.49)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0428"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Lestaurtinib", "compound_smiles": "CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O", "compound_inchikey": "UIARLYUEJFELEN-UHFFFAOYSA-N", "target_uniprot": "P54753", "target_gene": "EPHB3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Lestaurtinib\nSMILES: CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O\nTarget: EPHB3 (P54753), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0429"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID49645155", "compound_smiles": "Cn1c(=O)[nH]c(=O)c2c1nc(S)n2CCCc1ccccc1", "compound_inchikey": "SOYGUGGIOGDCJF-UHFFFAOYSA-N", "target_uniprot": "P51452", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49645155\nSMILES: Cn1c(=O)[nH]c(=O)c2c1nc(S)n2CCCc1ccccc1\nTarget: P51452, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0430"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(2S)-5-guanidino-2-[[4-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)vinyl]anilino]-4-oxo-butanoyl]amino]pentanoic acid", "compound_smiles": "COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O", "compound_inchikey": "BNWIVWQCCFRSQN-FQQSSWHASA-N", "target_uniprot": "Q8NI60", "target_gene": "ADCK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (2S)-5-guanidino-2-[[4-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)vinyl]anilino]-4-oxo-butanoyl]amino]pentanoic acid\nSMILES: COc1ccc(/C=C\\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O\nTarget: ADCK3 (Q8NI60), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0431"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "ORANTINIB", "compound_smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O", "compound_inchikey": "NHFDRBXTEDBWCZ-ZROIWOOFSA-N", "target_uniprot": "P30291", "target_gene": "WEE1", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: ORANTINIB\nSMILES: Cc1[nH]c(/C=C2\\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O\nTarget: WEE1 (P30291), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0432"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "3-(3-(1-(2-fluoropyridin-4-yl)azetidin-3-yl)phenylamino)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione", "compound_smiles": "O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CN(c3ccnc(F)c3)C2)c1", "compound_inchikey": "UVKZQVCPVZXPHH-UHFFFAOYSA-N", "target_uniprot": "P29597", "target_gene": "TYK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(3-(1-(2-fluoropyridin-4-yl)azetidin-3-yl)phenylamino)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione\nSMILES: O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(C2CN(c3ccnc(F)c3)C2)c1\nTarget: TYK2 (P29597), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0433"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "7-hydroxy-2,3-bis(4-hydroxyphenyl)quinazolin-4(3H)-one", "compound_smiles": "O=c1c2ccc(O)cc2nc(-c2ccc(O)cc2)n1-c1ccc(O)cc1", "compound_inchikey": "AKLLWOBSHZXVLR-UHFFFAOYSA-N", "target_uniprot": "Q92731", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 441 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 3.4", "pchembl_value": 3.3560018370296003, "publication_year": 2006, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 7-hydroxy-2,3-bis(4-hydroxyphenyl)quinazolin-4(3H)-one\nSMILES: O=c1c2ccc(O)cc2nc(-c2ccc(O)cc2)n1-c1ccc(O)cc1\nTarget: Q92731, protein\nResult: Best measurement: 441 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 3.4\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0434"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "N-(4-fluorophenethyl)-3-(4-(pyridin-4-ylmethoxy)phenyl)propanamide", "compound_smiles": "O=C(CCc1ccc(OCc2ccncc2)cc1)NCCc1ccc(F)cc1", "compound_inchikey": "HBKCAIHJZQFGPE-UHFFFAOYSA-N", "target_uniprot": "P34913", "activity_type": "IC50", "activity_value_nm": 800.0, "pchembl_value": 6.1, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-(4-fluorophenethyl)-3-(4-(pyridin-4-ylmethoxy)phenyl)propanamide\nSMILES: O=C(CCc1ccc(OCc2ccncc2)cc1)NCCc1ccc(F)cc1\nTarget: P34913, protein\nActivity: IC50 = 800.0 nM (pChEMBL 6.10)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0435"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruboxistaurin", "compound_smiles": "CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1", "compound_inchikey": "ZCBUQCWBWNUWSU-UHFFFAOYSA-N", "target_uniprot": "P51957", "target_gene": "NEK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruboxistaurin\nSMILES: CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1\nTarget: NEK4 (P51957), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0436"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "ZILEUTON", "compound_smiles": "CC(c1cc2ccccc2s1)N(O)C(N)=O", "compound_inchikey": "MWLSOWXNZPKENC-UHFFFAOYSA-N", "target_uniprot": "Q9NPC1", "target_gene": null, "target_family": null, "num_active_targets": 4, "num_inactive_targets": 4, "active_context": "Active against 4 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: ZILEUTON\nSMILES: CC(c1cc2ccccc2s1)N(O)C(N)=O\nTarget: Q9NPC1, protein\nContext: Active against 4 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0437"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US10730870, Example 104::US11512083, Example 104", "compound_smiles": "CC[C@H](C)[C@H](NCCc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1", "compound_inchikey": "QGUGPQZSTUMLQR-JYIOINSGSA-N", "target_uniprot": "Q13617", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2022, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US10730870, Example 104::US11512083, Example 104\nSMILES: CC[C@H](C)[C@H](NCCc1ccccc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1\nTarget: Q13617, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0438"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "627908-92-3", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1", "compound_inchikey": "CTNPALGJUAXMMC-UHFFFAOYSA-N", "target_uniprot": "Q9UQ88", "target_gene": "CDC2L2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 627908-92-3\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1\nTarget: CDC2L2 (Q9UQ88), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0439"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-6-(2-((5-chloro-2-(4-(trifluoromethyl)phenyl)-1H-imidazol-1-yl)methyl)phenoxy)-3-methylhexanoic acid", "compound_smiles": "C[C@H](CCCOc1ccccc1Cn1c(Cl)cnc1-c1ccc(C(F)(F)F)cc1)CC(=O)O", "compound_inchikey": "YBDMLCZZFCXIHA-MRXNPFEDSA-N", "target_uniprot": "P37231", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-6-(2-((5-chloro-2-(4-(trifluoromethyl)phenyl)-1H-imidazol-1-yl)methyl)phenoxy)-3-methylhexanoic acid\nSMILES: C[C@H](CCCOc1ccccc1Cn1c(Cl)cnc1-c1ccc(C(F)(F)F)cc1)CC(=O)O\nTarget: P37231, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0440"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "1-(4-fluorophenylsulfonyl)-5,6-dimethyl-1H-benzo[d]imidazole", "compound_smiles": "Cc1cc2ncn(S(=O)(=O)c3ccc(F)cc3)c2cc1C", "compound_inchikey": "CZCPLLBAMJPPHV-UHFFFAOYSA-N", "target_uniprot": "P37840", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(4-fluorophenylsulfonyl)-5,6-dimethyl-1H-benzo[d]imidazole\nSMILES: Cc1cc2ncn(S(=O)(=O)c3ccc(F)cc3)c2cc1C\nTarget: P37840, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0441"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-[(3,4-Dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyl)amino]-1-methylpiperidinylhexanoic acid", "compound_smiles": "O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1", "compound_inchikey": "ODMLUIATXKBXOW-UHFFFAOYSA-N", "target_uniprot": "P08173", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 5, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-[(3,4-Dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyl)amino]-1-methylpiperidinylhexanoic acid\nSMILES: O=C(O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1\nTarget: P08173, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0442"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24826888", "compound_smiles": "CCc1nc2ccccc2c(C(=O)OCC(=O)C(C)(C)C)c1C", "compound_inchikey": "GVVKZAKILQTAEG-UHFFFAOYSA-N", "target_uniprot": "P83916", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Best measurement: 89 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24826888\nSMILES: CCc1nc2ccccc2c(C(=O)OCC(=O)C(C)(C)C)c1C\nTarget: P83916, protein\nResult: Best measurement: 89 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0443"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "A-079", "compound_smiles": "CCC(=N\\O)/C(C)=C/c1ccc(F)cc1", "compound_inchikey": "HKROEBDHHKMNBZ-CHBKHGQFSA-N", "target_uniprot": "Q08345", "target_gene": "DDR1", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 2, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: A-079\nSMILES: CCC(=N\\O)/C(C)=C/c1ccc(F)cc1\nTarget: DDR1 (Q08345), kinase\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0444"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID847434", "compound_smiles": "Cc1ccc(C)c(-c2nc3cc(N)ccc3o2)c1", "compound_inchikey": "MIEJFZAQVLWYJH-UHFFFAOYSA-N", "target_uniprot": "Q03164", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID847434\nSMILES: Cc1ccc(C)c(-c2nc3cc(N)ccc3o2)c1\nTarget: Q03164, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0445"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruboxistaurin", "compound_smiles": "CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1", "compound_inchikey": "ZCBUQCWBWNUWSU-UHFFFAOYSA-N", "target_uniprot": "Q86YV6", "target_gene": "MYLK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruboxistaurin\nSMILES: CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1\nTarget: MYLK4 (Q86YV6), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0446"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "6-(1-(2,2-difluoroethyl)-4-(2,4-difluorophenyl)-1H- imidazol-5-yl)imidazo[1,2-a]pyridine-3-carbonitrile::US10287295, Example 227'::US11352360, Example 227'", "compound_smiles": "N#Cc1cnc2ccc(-c3c(-c4ccc(F)cc4F)ncn3CC(F)F)cn12", "compound_inchikey": "SMOTXXNJTKFBCS-UHFFFAOYSA-N", "target_uniprot": "P37173", "target_gene": "TGFBR2", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: TGFBR1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 6-(1-(2,2-difluoroethyl)-4-(2,4-difluorophenyl)-1H- imidazol-5-yl)imidazo[1,2-a]pyridine-3-carbonitrile::US10287295, Example 227'::US11352360, Example 227'\nSMILES: N#Cc1cnc2ccc(-c3c(-c4ccc(F)cc4F)ncn3CC(F)F)cn12\nTarget: TGFBR2 (P37173), kinase\nContext: Known active against: TGFBR1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0447"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "ACETYLSEROTONIN", "compound_smiles": "CC(=O)NCCc1c[nH]c2ccc(O)cc12", "compound_inchikey": "MVAWJSIDNICKHF-UHFFFAOYSA-N", "target_uniprot": "P63096", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: ACETYLSEROTONIN\nSMILES: CC(=O)NCCc1c[nH]c2ccc(O)cc12\nTarget: P63096, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0448"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(E)-ethyl-3-(3-methoxy-4-((6-(piperidin-1-yl)hexyl)oxy)phenyl)acrylate", "compound_smiles": "CCOC(=O)/C=C/c1ccc(OCCCCCCN2CCCCC2)c(OC)c1", "compound_inchikey": "WYHMIVYQSACMED-WYMLVPIESA-N", "target_uniprot": "P06276", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.379931972513122, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (E)-ethyl-3-(3-methoxy-4-((6-(piperidin-1-yl)hexyl)oxy)phenyl)acrylate\nSMILES: CCOC(=O)/C=C/c1ccc(OCCCCCCN2CCCCC2)c(OC)c1\nTarget: P06276, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0449"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-(3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)phenylamino)-2-oxoacetic acid", "compound_smiles": "O=C(O)C(=O)Nc1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1", "compound_inchikey": "WXTOAQMIJQFVOQ-UHFFFAOYSA-N", "target_uniprot": "P52895", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)phenylamino)-2-oxoacetic acid\nSMILES: O=C(O)C(=O)Nc1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1\nTarget: P52895, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0450"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "7-{5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-2-phenylimidazo[1,2-a]pyrimidine", "compound_smiles": "Cc1cc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4n3)nc2n1", "compound_inchikey": "NGJSCTGVOICSBG-UHFFFAOYSA-N", "target_uniprot": "Q9Y233", "activity_type": "IC50", "activity_value_nm": 96.0, "pchembl_value": 7.02, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 7-{5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-2-phenylimidazo[1,2-a]pyrimidine\nSMILES: Cc1cc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4n3)nc2n1\nTarget: Q9Y233, protein\nActivity: IC50 = 96.0 nM (pChEMBL 7.02)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0451"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "3-(3-((2-fluorocyclohex-2-en-1-yl)thio)-5-(((2-methyl-4'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)oxy)methyl)-4H-1,2,4-triazol-4-yl)pyridine", "compound_smiles": "Cc1cc(OCc2nnc(SC3CCCC=C3F)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1", "compound_inchikey": "NSAVXITUCOTQSN-UHFFFAOYSA-N", "target_uniprot": "P55072", "activity_type": "IC50", "activity_value_nm": 320.0, "pchembl_value": 6.5, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-(3-((2-fluorocyclohex-2-en-1-yl)thio)-5-(((2-methyl-4'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)oxy)methyl)-4H-1,2,4-triazol-4-yl)pyridine\nSMILES: Cc1cc(OCc2nnc(SC3CCCC=C3F)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1\nTarget: P55072, protein\nActivity: IC50 = 320.0 nM (pChEMBL 6.50)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0452"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "US9346798, 107", "compound_smiles": "COc1cc(C#N)ccc1N1C[C@H](C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21", "compound_inchikey": "TYWNGSSFIGWHOV-ZDUSSCGKSA-N", "target_uniprot": "Q15858", "activity_type": "IC50", "activity_value_nm": 28.5, "pchembl_value": 7.54, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US9346798, 107\nSMILES: COc1cc(C#N)ccc1N1C[C@H](C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21\nTarget: Q15858, protein\nActivity: IC50 = 28.5 nM (pChEMBL 7.54)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0453"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US9303012, 136", "compound_smiles": "O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CCC(C(O)C(F)(F)F)C1", "compound_inchikey": "RFUMKWMZMFFVOG-UHFFFAOYSA-N", "target_uniprot": "P21554", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US9303012, 136\nSMILES: O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CCC(C(O)C(F)(F)F)C1\nTarget: P21554, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0454"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24831572", "compound_smiles": "Cc1ccc(N=Nc2cc(C)ccc2N)cc1", "compound_inchikey": "BBVUAJTZGSWJDD-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24831572\nSMILES: Cc1ccc(N=Nc2cc(C)ccc2N)cc1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0455"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904642", "compound_smiles": "CN(c1ccccc1CNc1nc(N)nc2[nH]ccc12)S(C)(=O)=O", "compound_inchikey": "YMPQGMJCDSFOMH-UHFFFAOYSA-N", "target_uniprot": "O94806", "target_gene": "PRKD3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904642\nSMILES: CN(c1ccccc1CNc1nc(N)nc2[nH]ccc12)S(C)(=O)=O\nTarget: PRKD3 (O94806), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0456"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(3'-fluorobiphenyl-4-yl)methanone", "compound_smiles": "C[C@H]1CN(C(=O)c2ccc(-c3cccc(F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1", "compound_inchikey": "LGKIWGDJKNJYMG-SFHVURJKSA-N", "target_uniprot": "Q01959", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(3'-fluorobiphenyl-4-yl)methanone\nSMILES: C[C@H]1CN(C(=O)c2ccc(-c3cccc(F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1\nTarget: Q01959, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0457"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(S)-6-chloro-5,7-(dimethyl-2H3)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid", "compound_smiles": "[2H]C([2H])([2H])c1cc2c(c(C([2H])([2H])[2H])c1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2", "compound_inchikey": "UNEVTVWOSGJGLU-FMQCZQQZSA-N", "target_uniprot": "P23219", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-6-chloro-5,7-(dimethyl-2H3)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid\nSMILES: [2H]C([2H])([2H])c1cc2c(c(C([2H])([2H])[2H])c1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2\nTarget: P23219, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0458"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14743787", "compound_smiles": "CC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc[nH]1)C2=O", "compound_inchikey": "IGIINJMDMURFFN-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14743787\nSMILES: CC1CCC2(CC1)NC(=O)N(CC(=O)c1ccc[nH]1)C2=O\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0459"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "1,2-Bis-(4-hydroxy-3-nitro-phenyl)-ethane-1,2-dione", "compound_smiles": "O=C(C(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1", "compound_inchikey": "FGSBLNUFHHXQKM-UHFFFAOYSA-N", "target_uniprot": "O00748", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": 2005, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1,2-Bis-(4-hydroxy-3-nitro-phenyl)-ethane-1,2-dione\nSMILES: O=C(C(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1\nTarget: O00748, protein\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0460"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-Benzyl-3-(((4-(pyridin-4-yl)-1,3-thiazol-2-yl)methyl)amino)-benzamide", "compound_smiles": "O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)cs2)c1", "compound_inchikey": "COZSHMVZWUUCPG-UHFFFAOYSA-N", "target_uniprot": "P17252", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: ROCK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-Benzyl-3-(((4-(pyridin-4-yl)-1,3-thiazol-2-yl)methyl)amino)-benzamide\nSMILES: O=C(NCc1ccccc1)c1cccc(NCc2nc(-c3ccncc3)cs2)c1\nTarget: P17252, protein\nContext: Known active against: ROCK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0461"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(Z)-2-(3-(Benzyloxy)benzylidene)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]thiazepin-3(2H)-one", "compound_smiles": "O=C1/C(=C/c2cccc(OCc3ccccc3)c2)N=C2SCCCCN12", "compound_inchikey": "TYPYKTGWUCNEDE-RGEXLXHISA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (Z)-2-(3-(Benzyloxy)benzylidene)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]thiazepin-3(2H)-one\nSMILES: O=C1/C(=C/c2cccc(OCc3ccccc3)c2)N=C2SCCCCN12\nTarget: Q9Y2T6, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0462"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID17411896", "compound_smiles": "COc1ccc(C(S)=Nc2ccc(C)cc2)cc1", "compound_inchikey": "IWVCEMRFDGIEMT-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17411896\nSMILES: COc1ccc(C(S)=Nc2ccc(C)cc2)cc1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0463"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N2-(2-chlorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine", "compound_smiles": "NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1", "compound_inchikey": "TUJUZVJICDSNLY-UHFFFAOYSA-N", "target_uniprot": "Q9NWZ3", "target_gene": "IRAK4", "target_family": "kinase", "num_active_targets": 18, "num_inactive_targets": 1, "active_context": "Known active against: CAMK2G, AMPK-alpha1, CDK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N2-(2-chlorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine\nSMILES: NCC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1\nTarget: IRAK4 (Q9NWZ3), kinase\nContext: Known active against: CAMK2G, AMPK-alpha1, CDK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0464"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-(5-Fluoropyridin-2-yl)-6-methyl-4-(pyrimidin-5-yloxy)-picolinamide", "compound_smiles": "Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1", "compound_inchikey": "RBAHIIPVJVMACF-UHFFFAOYSA-N", "target_uniprot": "Q14524", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(5-Fluoropyridin-2-yl)-6-methyl-4-(pyrimidin-5-yloxy)-picolinamide\nSMILES: Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1\nTarget: Q14524, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0465"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "US8691753, 40", "compound_smiles": "CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O", "compound_inchikey": "YWXFICBFTYVHJU-PMACEKPBSA-N", "target_uniprot": "P09237", "target_gene": null, "target_family": null, "num_active_targets": 4, "num_inactive_targets": 1, "active_context": "Active against 4 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US8691753, 40\nSMILES: CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O\nTarget: P09237, protein\nContext: Active against 4 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0466"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "2-(4-((4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)-6-(trifluoromethyl)pyrimidin-2-yl)amino)benzamido)-1H-benzo[d]imidazole-4-carboxamide", "compound_smiles": "Cc1c2ccc(N(C)c3cc(C(F)(F)F)nc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)cc4)n3)cc2nn1C", "compound_inchikey": "NHXPKWBZZUXBEZ-UHFFFAOYSA-N", "target_uniprot": "P35968", "target_gene": "VEGFR2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(4-((4-((2,3-dimethyl-2H-indazol-6-yl)(methyl)amino)-6-(trifluoromethyl)pyrimidin-2-yl)amino)benzamido)-1H-benzo[d]imidazole-4-carboxamide\nSMILES: Cc1c2ccc(N(C)c3cc(C(F)(F)F)nc(Nc4ccc(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)cc4)n3)cc2nn1C\nTarget: VEGFR2 (P35968), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0467"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49817865", "compound_smiles": "COc1ccc(NC(=O)CN2C(=O)/C(=C3\\SC(=S)N(CCC(=O)O)C3=O)c3ccccc32)cc1", "compound_inchikey": "GLOYXUFQPRVFGC-VXPUYCOJSA-N", "target_uniprot": "P35637", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49817865\nSMILES: COc1ccc(NC(=O)CN2C(=O)/C(=C3\\SC(=S)N(CCC(=O)O)C3=O)c3ccccc32)cc1\nTarget: P35637, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0468"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24811955", "compound_smiles": "CCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1", "compound_inchikey": "GHMZIXAPPXKQCY-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24811955\nSMILES: CCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0469"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-(1,3-Dioxo-1,3-dihydroisobenzofuran-5-carboxamido)-5-iodobenzoic acid", "compound_smiles": "O=C(Nc1ccc(I)cc1C(=O)O)c1ccc2c(c1)C(=O)OC2=O", "compound_inchikey": "DXQBWMIOVSYYKC-UHFFFAOYSA-N", "target_uniprot": "P00915", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(1,3-Dioxo-1,3-dihydroisobenzofuran-5-carboxamido)-5-iodobenzoic acid\nSMILES: O=C(Nc1ccc(I)cc1C(=O)O)c1ccc2c(c1)C(=O)OC2=O\nTarget: P00915, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0470"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID7974352", "compound_smiles": "COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1", "compound_inchikey": "HWFYFSNVLANFJX-UHFFFAOYSA-N", "target_uniprot": "P55211", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.962573502059376, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7974352\nSMILES: COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1\nTarget: P55211, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0471"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "PONATINIB", "compound_smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12", "compound_inchikey": "PHXJVRSECIGDHY-UHFFFAOYSA-N", "target_uniprot": "Q5VT25", "target_gene": "MRCKA", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: PONATINIB\nSMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12\nTarget: MRCKA (Q5VT25), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0472"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "GDC-0879", "compound_smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "compound_inchikey": "DEZZLWQELQORIU-UHFFFAOYSA-N", "target_uniprot": "Q86UE8", "target_gene": "TLK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: GDC-0879\nSMILES: OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1\nTarget: TLK2 (Q86UE8), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0473"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "ENTINOSTAT", "compound_smiles": "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1", "compound_inchikey": "INVTYAOGFAGBOE-UHFFFAOYSA-N", "target_uniprot": "Q9UBN7", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: ENTINOSTAT\nSMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1\nTarget: Q9UBN7, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0474"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-{2-[(4'-cyano-1,1'-biphenyl-4-yl)oxy]ethyl}-N'-hydroxyurea", "compound_smiles": "N#Cc1ccc(-c2ccc(OCCNC(=O)NO)cc2)cc1", "compound_inchikey": "YBEJDLYIFZAISG-UHFFFAOYSA-N", "target_uniprot": "P08254", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.1", "pchembl_value": 4.098455006504028, "publication_year": 2001, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-{2-[(4'-cyano-1,1'-biphenyl-4-yl)oxy]ethyl}-N'-hydroxyurea\nSMILES: N#Cc1ccc(-c2ccc(OCCNC(=O)NO)cc2)cc1\nTarget: P08254, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.1\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0475"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "PHA-665752", "compound_smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1", "compound_inchikey": "OYONTEXKYJZFHA-SSHUPFPWSA-N", "target_uniprot": "Q9H093", "activity_type": "Kd", "activity_value_nm": 910.0, "pchembl_value": 6.04, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "SNARK", "target_family": "kinase", "context_text": "Compound: PHA-665752\nSMILES: Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1\nTarget: SNARK (Q9H093), kinase\nActivity: Kd = 910.0 nM (pChEMBL 6.04)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0476"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "Sunitinib", "compound_smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C", "compound_inchikey": "WINHZLLDWRZWRT-UHFFFAOYSA-N", "target_uniprot": "Q15569", "target_gene": "TESK1", "target_family": "kinase", "num_active_targets": 19, "num_inactive_targets": 3, "active_context": "Known active against: TSSK1B, RET", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: Sunitinib\nSMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C\nTarget: TESK1 (Q15569), kinase\nContext: Known active against: TSSK1B, RET\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0477"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "N-(tert-butyl)-N-((5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)glycine", "compound_smiles": "CC(C)(C)N(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F", "compound_inchikey": "FWEPEQCPHBWQRU-UHFFFAOYSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(tert-butyl)-N-((5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl)amino)glycine\nSMILES: CC(C)(C)N(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F\nTarget: Q12809, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0478"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(1-(3-ethoxy-4-fluorobenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine", "compound_smiles": "CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F", "compound_inchikey": "NYAIYQKWZFWRCU-UHFFFAOYSA-N", "target_uniprot": "P30874", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(1-(3-ethoxy-4-fluorobenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine\nSMILES: CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F\nTarget: P30874, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0479"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-(3-(1H-imidazol-1-yl)propyl)-3-methylthiophene-2-carboxamide", "compound_smiles": "Cc1ccsc1C(=O)NCCCn1ccnc1", "compound_inchikey": "OMNJFHFKQPHXPM-UHFFFAOYSA-N", "target_uniprot": "P43490", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(3-(1H-imidazol-1-yl)propyl)-3-methylthiophene-2-carboxamide\nSMILES: Cc1ccsc1C(=O)NCCCn1ccnc1\nTarget: P43490, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0480"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "TACEDINALINE", "compound_smiles": "CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1", "compound_inchikey": "VAZAPHZUAVEOMC-UHFFFAOYSA-N", "target_uniprot": "Q9UBN7", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: TACEDINALINE\nSMILES: CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1\nTarget: Q9UBN7, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0481"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905382", "compound_smiles": "CCCC(=O)Nc1n[nH]c2nc3ccccc3cc12", "compound_inchikey": "OROAFGSTGRDOFR-UHFFFAOYSA-N", "target_uniprot": "Q13153", "target_gene": "PAK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905382\nSMILES: CCCC(=O)Nc1n[nH]c2nc3ccccc3cc12\nTarget: PAK1 (Q13153), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0482"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-((2-Chloro-5-fluorobenzyl)oxy)-N-(pyridin-3-yl)benzo[d]-isoxazol-3-amine", "compound_smiles": "Fc1ccc(Cl)c(COc2cccc3onc(Nc4cccnc4)c23)c1", "compound_inchikey": "VZWFUUUUCXTDJT-UHFFFAOYSA-N", "target_uniprot": "Q8NHU3", "activity_type": "IC50", "activity_value_nm": 100.0, "pchembl_value": 7.0, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-((2-Chloro-5-fluorobenzyl)oxy)-N-(pyridin-3-yl)benzo[d]-isoxazol-3-amine\nSMILES: Fc1ccc(Cl)c(COc2cccc3onc(Nc4cccnc4)c23)c1\nTarget: Q8NHU3, protein\nActivity: IC50 = 100.0 nM (pChEMBL 7.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0483"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26661448", "compound_smiles": "Cn1c2ccccc2c2cc(/C=C(\\NC(=O)c3ccccc3)C(=O)NCC(=O)O)ccc21", "compound_inchikey": "KPWDSUNGLGSLIG-ZHZULCJRSA-N", "target_uniprot": "P39748", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26661448\nSMILES: Cn1c2ccccc2c2cc(/C=C(\\NC(=O)c3ccccc3)C(=O)NCC(=O)O)ccc21\nTarget: P39748, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0484"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "trans-4-(4-(hydroxymethyl)cycloheptyl)phenol", "compound_smiles": "OC[C@H]1CCC[C@H](c2ccc(O)cc2)CC1", "compound_inchikey": "TYZPZHWTUNATHL-RYUDHWBXSA-N", "target_uniprot": "Q92731", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.448550002027125, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: trans-4-(4-(hydroxymethyl)cycloheptyl)phenol\nSMILES: OC[C@H]1CCC[C@H](c2ccc(O)cc2)CC1\nTarget: Q92731, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0485"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "2-phenoxyethyl 6-oxo-1,6-dihydropyridine-2-carboxylate", "compound_smiles": "O=C(OCCOc1ccccc1)c1cccc(=O)[nH]1", "compound_inchikey": "MXFDANXBAJYGHL-UHFFFAOYSA-N", "target_uniprot": "P14780", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM; pChEMBL: 3.9", "pchembl_value": 3.8961962790440428, "publication_year": 2008, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-phenoxyethyl 6-oxo-1,6-dihydropyridine-2-carboxylate\nSMILES: O=C(OCCOc1ccccc1)c1cccc(=O)[nH]1\nTarget: P14780, protein\nResult: No significant activity at 10 µM; pChEMBL: 3.9\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0486"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "AV-412 FREE BASE", "compound_smiles": "C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1", "compound_inchikey": "ZAJXXUDARPGGOC-UHFFFAOYSA-N", "target_uniprot": "P54819", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: AV-412 FREE BASE\nSMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1\nTarget: P54819, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0487"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "AFATINIB", "compound_smiles": "CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1", "compound_inchikey": "ULXXDDBFHOBEHA-CWDCEQMOSA-N", "target_uniprot": "P29376", "target_gene": "LTK", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: AFATINIB\nSMILES: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1\nTarget: LTK (P29376), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0488"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "N-(benzo[d]thiazol-2-yl)benzo[b]thiophene-2-carboxamide", "compound_smiles": "O=C(Nc1nc2ccccc2s1)c1cc2ccccc2s1", "compound_inchikey": "RTXPUAJFUDAYTN-UHFFFAOYSA-N", "target_uniprot": "Q9BQF6", "activity_type": "IC50", "activity_value_nm": 490.0, "pchembl_value": 6.31, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-(benzo[d]thiazol-2-yl)benzo[b]thiophene-2-carboxamide\nSMILES: O=C(Nc1nc2ccccc2s1)c1cc2ccccc2s1\nTarget: Q9BQF6, protein\nActivity: IC50 = 490.0 nM (pChEMBL 6.31)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0489"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID49669806", "compound_smiles": "CCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl", "compound_inchikey": "YKUDWZBMGYWMMT-YRNVUSSQSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 3, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49669806\nSMILES: CCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1Cl\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 3 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0490"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID14733066", "compound_smiles": "O=S(=O)(c1ccc(Cl)cc1)c1snnc1-c1ccccc1", "compound_inchikey": "CENHMPXIORHGRL-UHFFFAOYSA-N", "target_uniprot": "Q5RES1", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.87942606879415, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14733066\nSMILES: O=S(=O)(c1ccc(Cl)cc1)c1snnc1-c1ccccc1\nTarget: Q5RES1, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0491"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethanol", "compound_smiles": "CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO", "compound_inchikey": "UHDOJINBFLDQJM-UHFFFAOYSA-N", "target_uniprot": "O60603", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: RIPK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-((4-(Benzo[d]thiazol-5-ylamino)-6-(tert-butylsulfonyl)quinazolin-7-yl)oxy)ethanol\nSMILES: CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO\nTarget: O60603, protein\nContext: Known active against: RIPK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0492"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "4-chloro-N-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)benzamide", "compound_smiles": "O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)cc1", "compound_inchikey": "GGBKVCLOHXJYCD-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-chloro-N-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)benzamide\nSMILES: O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)cc1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0493"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Axitinib", "compound_smiles": "CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1", "compound_inchikey": "RITAVMQDGBJQJZ-UHFFFAOYSA-N", "target_uniprot": "O15530", "target_gene": "PDPK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Axitinib\nSMILES: CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1\nTarget: PDPK1 (O15530), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0494"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "ATAMPARIB", "compound_smiles": "C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F", "compound_inchikey": "UQZCQKXJAXKZQH-LBPRGKRZSA-N", "target_uniprot": "Q9H0J9", "activity_type": "IC50", "activity_value_nm": 25.0, "pchembl_value": 7.6, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: ATAMPARIB\nSMILES: C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F\nTarget: Q9H0J9, protein\nActivity: IC50 = 25.0 nM (pChEMBL 7.60)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0495"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(S)-2-((R)-2,4- dimethylpiperazin-1- yl)-N-(3-(5-fluoro-2- ((2-fluoro-3- (methylsulfonyl)phenyl) amino)pyrimidin-4- yl)-1H-indol-7- yl)butanamide::US10961228, Example 52", "compound_smiles": "CC[C@@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)C[C@@H]1C", "compound_inchikey": "SWLHMYUGFXPLGN-SBUREZEXSA-N", "target_uniprot": "O60674", "target_gene": "JAK2", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: JAK1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-2-((R)-2,4- dimethylpiperazin-1- yl)-N-(3-(5-fluoro-2- ((2-fluoro-3- (methylsulfonyl)phenyl) amino)pyrimidin-4- yl)-1H-indol-7- yl)butanamide::US10961228, Example 52\nSMILES: CC[C@@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3F)c[nH]c12)N1CCN(C)C[C@@H]1C\nTarget: JAK2 (O60674), kinase\nContext: Known active against: JAK1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0496"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "3-amlno-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-({4-[(2-oxopyridin-1-::US10781181, Example 15", "compound_smiles": "Cc1ccc(OCCNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)cc1Cl", "compound_inchikey": "UAYOLTXUOBQDMG-UHFFFAOYSA-N", "target_uniprot": "P03952", "activity_type": "IC50", "activity_value_nm": 24.6, "pchembl_value": 7.61, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-amlno-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-({4-[(2-oxopyridin-1-::US10781181, Example 15\nSMILES: Cc1ccc(OCCNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2N)cc1Cl\nTarget: P03952, protein\nActivity: IC50 = 24.6 nM (pChEMBL 7.61)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0497"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID22412140", "compound_smiles": "COc1ccccc1NC(=O)CCC(=O)N/N=C(/C)c1ccc(C)cc1", "compound_inchikey": "MHSOQHRKIIZCFC-JCMHNJIXSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22412140\nSMILES: COc1ccccc1NC(=O)CCC(=O)N/N=C(/C)c1ccc(C)cc1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0498"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1,9-Pyrazoloanthrone", "compound_smiles": "O=C1c2ccccc2-c2n[nH]c3cccc1c23", "compound_inchikey": "ACPOUJIDANTYHO-UHFFFAOYSA-N", "target_uniprot": "P11940", "target_gene": null, "target_family": null, "num_active_targets": 7, "num_inactive_targets": 6, "active_context": "Known active against: TYK2, MELK, TTK", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1,9-Pyrazoloanthrone\nSMILES: O=C1c2ccccc2-c2n[nH]c3cccc1c23\nTarget: P11940, protein\nContext: Known active against: TYK2, MELK, TTK\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0499"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", "compound_inchikey": "ZCCPLJOKGAACRT-UHFFFAOYSA-N", "target_uniprot": "Q15717", "activity_type": "Kd", "activity_value_nm": 10.69, "pchembl_value": 7.97, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C\nTarget: Q15717, protein\nActivity: Kd = 10.7 nM (pChEMBL 7.97)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0500"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(4-amino-5-(4-chlorophenyl)-7-(t-butyl)pyrazolo[3,4-d]pyrimidine)", "compound_smiles": "CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21", "compound_inchikey": "PBBRWFOVCUAONR-UHFFFAOYSA-N", "target_uniprot": "P08631", "activity_type": "IC50", "activity_value_nm": 5.0, "pchembl_value": 8.3, "publication_year": 2007, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "HCK", "target_family": "kinase", "context_text": "Compound: (4-amino-5-(4-chlorophenyl)-7-(t-butyl)pyrazolo[3,4-d]pyrimidine)\nSMILES: CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21\nTarget: HCK (P08631), kinase\nActivity: IC50 = 5.0 nM (pChEMBL 8.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0501"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "US8614253, 43-64::US9241942, 27-64", "compound_smiles": "NC(=O)c1cccc(-c2cc(C=O)c(O)c([N+](=O)[O-])c2)c1", "compound_inchikey": "VRCUSGIGPFRQHB-UHFFFAOYSA-N", "target_uniprot": "O75460", "activity_type": "IC50", "activity_value_nm": 32.0, "pchembl_value": 7.5, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "ERN1", "target_family": "kinase", "context_text": "Compound: US8614253, 43-64::US9241942, 27-64\nSMILES: NC(=O)c1cccc(-c2cc(C=O)c(O)c([N+](=O)[O-])c2)c1\nTarget: ERN1 (O75460), kinase\nActivity: IC50 = 32.0 nM (pChEMBL 7.50)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0502"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID849907", "compound_smiles": "COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C)ccc1NC(=O)c1ccco1", "compound_inchikey": "DGHNJYFIBSFUOC-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID849907\nSMILES: COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2C)ccc1NC(=O)c1ccco1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0503"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17410548", "compound_smiles": "COc1cc2cc3c(N)c(C(=O)Nc4sc(C)c(C)c4C#N)sc3nc2cc1OC", "compound_inchikey": "LIFGQVFZCIHISM-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17410548\nSMILES: COc1cc2cc3c(N)c(C(=O)Nc4sc(C)c(C)c4C#N)sc3nc2cc1OC\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0504"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-(4-amino-5-(trifluoromethyl)pyrrolo[1,2-f][1,2,4]triazin-7-yl)-2-((5S,6R)-2,2,5,6-tetramethyl-3-oxomorpholino)benzonitrile", "compound_smiles": "C[C@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C", "compound_inchikey": "HNKLUXSZXIDIAN-NWDGAFQWSA-N", "target_uniprot": "P20813", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.7", "pchembl_value": 4.698970004336019, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-(4-amino-5-(trifluoromethyl)pyrrolo[1,2-f][1,2,4]triazin-7-yl)-2-((5S,6R)-2,2,5,6-tetramethyl-3-oxomorpholino)benzonitrile\nSMILES: C[C@H]1OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)[C@H]1C\nTarget: P20813, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.7\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0505"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "AMSACRINE", "compound_smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12", "compound_inchikey": "XCPGHVQEEXUHNC-UHFFFAOYSA-N", "target_uniprot": "P21728", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 2, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: AMSACRINE\nSMILES: COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12\nTarget: P21728, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0506"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "QUINPIROLE", "compound_smiles": "CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21", "compound_inchikey": "FTSUPYGMFAPCFZ-ZWNOBZJWSA-N", "target_uniprot": "P01579", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Best measurement: 39 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: QUINPIROLE\nSMILES: CCCN1CCC[C@@H]2Cc3[nH]ncc3C[C@H]21\nTarget: P01579, protein\nResult: Best measurement: 39 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0507"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "2-(4-Methoxy-phenyl)-5,6,7,8-tetrahydro-benzo[d]imidazo[2,1-b]thiazole", "compound_smiles": "COc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1", "compound_inchikey": "RQGHLASMYPXWEW-UHFFFAOYSA-N", "target_uniprot": "P39748", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(4-Methoxy-phenyl)-5,6,7,8-tetrahydro-benzo[d]imidazo[2,1-b]thiazole\nSMILES: COc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1\nTarget: P39748, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0508"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17387237", "compound_smiles": "Cc1ccccc1C(=O)NNC(=S)NC(=O)COc1ccccc1", "compound_inchikey": "DDEZSCOGXYTSKY-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17387237\nSMILES: Cc1ccccc1C(=O)NNC(=S)NC(=O)COc1ccccc1\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0509"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "4-(3-cyclopentylphenyl)-6-propylpyrimidine-2-carbonitrile", "compound_smiles": "CCCc1cc(-c2cccc(C3CCCC3)c2)nc(C#N)n1", "compound_inchikey": "ASFRYMKNZGDSTP-UHFFFAOYSA-N", "target_uniprot": "P07858", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(3-cyclopentylphenyl)-6-propylpyrimidine-2-carbonitrile\nSMILES: CCCc1cc(-c2cccc(C3CCCC3)c2)nc(C#N)n1\nTarget: P07858, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0510"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "BENZYLIMIDAZOLE", "compound_smiles": "c1ccc(Cn2ccnc2)cc1", "compound_inchikey": "KKKDZZRICRFGSD-UHFFFAOYSA-N", "target_uniprot": "O95149", "target_gene": null, "target_family": null, "num_active_targets": 5, "num_inactive_targets": 2, "active_context": "Active against 5 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: BENZYLIMIDAZOLE\nSMILES: c1ccc(Cn2ccnc2)cc1\nTarget: O95149, protein\nContext: Active against 5 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0511"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US11142507, Compound THZ-CE-B-20", "compound_smiles": "C=CC(=O)Nc1cccc(C(=O)Nc2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)s2)c1", "compound_inchikey": "HVAWQHDMHMNOAP-UHFFFAOYSA-N", "target_uniprot": "P50750", "target_gene": "CDK9", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US11142507, Compound THZ-CE-B-20\nSMILES: C=CC(=O)Nc1cccc(C(=O)Nc2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)s2)c1\nTarget: CDK9 (P50750), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0512"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "4-(3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-1-(4-fluorophenyl)azepan-2-one", "compound_smiles": "O=C1CC(c2nc(-c3ccc(F)cc3Cl)no2)CCCN1c1ccc(F)cc1", "compound_inchikey": "VNQBOKCOVOUAOU-UHFFFAOYSA-N", "target_uniprot": "P34972", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-(3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-1-(4-fluorophenyl)azepan-2-one\nSMILES: O=C1CC(c2nc(-c3ccc(F)cc3Cl)no2)CCCN1c1ccc(F)cc1\nTarget: P34972, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0513"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905113", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1CCC(=O)O", "compound_inchikey": "NHFDRBXTEDBWCZ-UHFFFAOYSA-N", "target_uniprot": "Q96KB5", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905113\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1CCC(=O)O\nTarget: Q96KB5, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0514"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904410", "compound_smiles": "CC(Nc1nccc(-c2c(-c3ccc(F)cc3)nc3occn23)n1)c1ccccc1", "compound_inchikey": "XBAIEEJJCJHBDL-UHFFFAOYSA-N", "target_uniprot": "Q9HAZ1", "target_gene": "CLK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904410\nSMILES: CC(Nc1nccc(-c2c(-c3ccc(F)cc3)nc3occn23)n1)c1ccccc1\nTarget: CLK4 (Q9HAZ1), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0515"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID16953371", "compound_smiles": "O=C1CN(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c2ccccc2N1", "compound_inchikey": "NURLKZGSTCGWDF-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID16953371\nSMILES: O=C1CN(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c2ccccc2N1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0516"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "3-(3-Chloro-phenyl)-5-hydroxy-7-methoxy-1H-quinolin-4-one", "compound_smiles": "COc1cc(O)c2c(O)c(-c3cccc(Cl)c3)cnc2c1", "compound_inchikey": "FTEDVZPTRHFYOX-UHFFFAOYSA-N", "target_uniprot": "P09619", "target_gene": "PDGFRB", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 1999, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(3-Chloro-phenyl)-5-hydroxy-7-methoxy-1H-quinolin-4-one\nSMILES: COc1cc(O)c2c(O)c(-c3cccc(Cl)c3)cnc2c1\nTarget: PDGFRB (P09619), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0517"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-(3,5-Dimethyl-[1,2,4]triazol-1-yl)-1-{(R)-4-[4-(2-methoxy-pyrimidin-5-yl)-2-trifluoromethyl-thiazol-5-yl]-2-methyl-piperazin-1-yl}-ethanone", "compound_smiles": "COc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1", "compound_inchikey": "BEGJXZQGVNJUBB-LLVKDONJSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(3,5-Dimethyl-[1,2,4]triazol-1-yl)-1-{(R)-4-[4-(2-methoxy-pyrimidin-5-yl)-2-trifluoromethyl-thiazol-5-yl]-2-methyl-piperazin-1-yl}-ethanone\nSMILES: COc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1\nTarget: Q12809, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0518"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "N,N-dicyclohexyl-5-methylisoxazole-3-carboxamide", "compound_smiles": "Cc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1", "compound_inchikey": "ACAPZKCRDPYIJW-UHFFFAOYSA-N", "target_uniprot": "O75604", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N,N-dicyclohexyl-5-methylisoxazole-3-carboxamide\nSMILES: Cc1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1\nTarget: O75604, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0519"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "3-((4-Benzyl-5-(piperidin-4-yl)-4H-1,2,4-triazol-3-yl)methyl)-1H-indole", "compound_smiles": "c1ccc(Cn2c(Cc3c[nH]c4ccccc34)nnc2C2CCNCC2)cc1", "compound_inchikey": "QCQCVPHNOSSIJI-UHFFFAOYSA-N", "target_uniprot": "P31391", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-((4-Benzyl-5-(piperidin-4-yl)-4H-1,2,4-triazol-3-yl)methyl)-1H-indole\nSMILES: c1ccc(Cn2c(Cc3c[nH]c4ccccc34)nnc2C2CCNCC2)cc1\nTarget: P31391, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0520"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4262045", "compound_smiles": "O=C(CN1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)C1", "compound_inchikey": "QAXBAVPFXQUSCT-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4262045\nSMILES: O=C(CN1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2)C1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0521"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruboxistaurin", "compound_smiles": "CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1", "compound_inchikey": "ZCBUQCWBWNUWSU-UHFFFAOYSA-N", "target_uniprot": "O43318", "target_gene": "TAK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruboxistaurin\nSMILES: CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1\nTarget: TAK1 (O43318), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0522"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "2-(2-cyclohexylvinyl)-5-(2-(trifluoromethyl)phenyl)-1H-benzo[d]imidazole", "compound_smiles": "FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1", "compound_inchikey": "UJDYXOAGLLGCSW-JLHYYAGUSA-N", "target_uniprot": "Q7Z2W7", "activity_type": "IC50", "activity_value_nm": 15.0, "pchembl_value": 7.82, "publication_year": 2012, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2-(2-cyclohexylvinyl)-5-(2-(trifluoromethyl)phenyl)-1H-benzo[d]imidazole\nSMILES: FC(F)(F)c1ccccc1-c1ccc2[nH]c(/C=C/C3CCCCC3)nc2c1\nTarget: Q7Z2W7, protein\nActivity: IC50 = 15.0 nM (pChEMBL 7.82)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0523"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24840948", "compound_smiles": "CCN(c1ccc(NC(=O)c2ccc(Cl)nc2)cc1)C(C)C", "compound_inchikey": "XUZQLMRQNYSREI-UHFFFAOYSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24840948\nSMILES: CCN(c1ccc(NC(=O)c2ccc(Cl)nc2)cc1)C(C)C\nTarget: Q99700, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0524"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "JNJ-7777120", "compound_smiles": "CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1", "compound_inchikey": "HUQJRYMLJBBEDO-UHFFFAOYSA-N", "target_uniprot": "Q13233", "target_gene": "MAP3K1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: JNJ-7777120\nSMILES: CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1\nTarget: MAP3K1 (Q13233), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0525"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-(2-(4-chlorophenyl)-5-fluorobenzofuran-7-carboxamido)-2,3-dihydro-1H-indene-2-carboxylic acid", "compound_smiles": "O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12", "compound_inchikey": "CKFVSFXLFRDJNT-UHFFFAOYSA-N", "target_uniprot": "P15144", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(2-(4-chlorophenyl)-5-fluorobenzofuran-7-carboxamido)-2,3-dihydro-1H-indene-2-carboxylic acid\nSMILES: O=C(NC1(C(=O)O)Cc2ccccc2C1)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12\nTarget: P15144, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0526"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "PTEROSTILBENE", "compound_smiles": "COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1", "compound_inchikey": "VLEUZFDZJKSGMX-ONEGZZNKSA-N", "target_uniprot": "P35354", "activity_type": "IC50", "activity_value_nm": 820.0, "pchembl_value": 6.09, "publication_year": 2009, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: PTEROSTILBENE\nSMILES: COc1cc(/C=C/c2ccc(O)cc2)cc(OC)c1\nTarget: P35354, protein\nActivity: IC50 = 820.0 nM (pChEMBL 6.09)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0527"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17402872", "compound_smiles": "COc1cnc(-c2ccccn2)nc1Sc1ccc(Cl)cc1", "compound_inchikey": "LZZXJXVVDIPROL-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17402872\nSMILES: COc1cnc(-c2ccccn2)nc1Sc1ccc(Cl)cc1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0528"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-(trifluoromethyl)benzoate", "compound_smiles": "O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(C(F)(F)F)cc1", "compound_inchikey": "KFSRJVDTWFNXLH-UHFFFAOYSA-N", "target_uniprot": "P30556", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 79 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.1", "pchembl_value": 4.102372908709558, "publication_year": 2012, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-(trifluoromethyl)benzoate\nSMILES: O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc(C(F)(F)F)cc1\nTarget: P30556, protein\nResult: Best measurement: 79 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.1\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0529"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26729743", "compound_smiles": "O=C(NC1(O)C(=O)c2ccccc2C1=O)c1c(Cl)cccc1Cl", "compound_inchikey": "AFVBNYYWHQHUGU-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26729743\nSMILES: O=C(NC1(O)C(=O)c2ccccc2C1=O)c1c(Cl)cccc1Cl\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0530"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Afatinib", "compound_smiles": "CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1", "compound_inchikey": "ULXXDDBFHOBEHA-UHFFFAOYSA-N", "target_uniprot": "Q8TDR2", "target_gene": "STK35", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Afatinib\nSMILES: CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1\nTarget: STK35 (Q8TDR2), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0531"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID3717330", "compound_smiles": "CC(NC1=NCCC1)c1ccccc1.Cl", "compound_inchikey": "HZANNJPHUWWYJH-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID3717330\nSMILES: CC(NC1=NCCC1)c1ccccc1.Cl\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0532"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "GSK-729327", "compound_smiles": "CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1", "compound_inchikey": "QXQSUBKWSHMXDP-INIZCTEOSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GSK-729327\nSMILES: CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1\nTarget: P08684, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0533"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US9903855, Molecule 5", "compound_smiles": "O=C(O)CCCCCN1C(=O)N/C(=C\\c2c(NCc3ccco3)nc3ccccn3c2=O)C1=O", "compound_inchikey": "UTCYYEKLSXFISX-LGMDPLHJSA-N", "target_uniprot": "Q14164", "target_gene": "IKK-epsilon", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US9903855, Molecule 5\nSMILES: O=C(O)CCCCCN1C(=O)N/C(=C\\c2c(NCc3ccco3)nc3ccccn3c2=O)C1=O\nTarget: IKK-epsilon (Q14164), kinase\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0534"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N*4*-(3-Chloro-phenyl)-N*3*-(4-methoxy-benzyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine", "compound_smiles": "COc1ccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1", "compound_inchikey": "KGHAUONMJSXUDW-UHFFFAOYSA-N", "target_uniprot": "P04409", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: EGFR", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N*4*-(3-Chloro-phenyl)-N*3*-(4-methoxy-benzyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine\nSMILES: COc1ccc(CNc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1\nTarget: P04409, protein\nContext: Known active against: EGFR\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0535"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruxolitinib phosphate", "compound_smiles": "N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O", "compound_inchikey": "JFMWPOCYMYGEDM-UHFFFAOYSA-N", "target_uniprot": "Q13546", "target_gene": "RIPK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruxolitinib phosphate\nSMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O\nTarget: RIPK1 (Q13546), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0536"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID125311387", "compound_smiles": "COc1ccc(C2=NOC3(CC(=O)N(c4ccc(C)cc4)C3=O)C2)cc1", "compound_inchikey": "UOXOCSASYNCNRE-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID125311387\nSMILES: COc1ccc(C2=NOC3(CC(=O)N(c4ccc(C)cc4)C3=O)C2)cc1\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0537"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14743378", "compound_smiles": "Cc1ccc(C(=O)N2CCN(C3c4cccc5cccc(c45)C3NS(=O)(=O)c3ccccc3)CC2)cc1", "compound_inchikey": "OXKSCZRCMSYMHX-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14743378\nSMILES: Cc1ccc(C(=O)N2CCN(C3c4cccc5cccc(c45)C3NS(=O)(=O)c3ccccc3)CC2)cc1\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0538"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Brivanib", "compound_smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1", "compound_inchikey": "WCWUXEGQKLTGDX-UHFFFAOYSA-N", "target_uniprot": "Q9UQM7", "target_gene": "CAMK2A", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Brivanib\nSMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1\nTarget: CAMK2A (Q9UQM7), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0539"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-(4-methoxyphenyl)-N-(2-(1-methyl-1H-imidazol-4-yl)thiophen-3-yl)acetamide", "compound_smiles": "COc1ccc(CC(=O)Nc2ccsc2-c2cn(C)cn2)cc1", "compound_inchikey": "RYGONSQYUUISGP-UHFFFAOYSA-N", "target_uniprot": "P45983", "target_gene": "JNK1", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.8", "pchembl_value": 4.8108010495259315, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(4-methoxyphenyl)-N-(2-(1-methyl-1H-imidazol-4-yl)thiophen-3-yl)acetamide\nSMILES: COc1ccc(CC(=O)Nc2ccsc2-c2cn(C)cn2)cc1\nTarget: JNK1 (P45983), kinase\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.8\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0540"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Flavopiridol", "compound_smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-UHFFFAOYSA-N", "target_uniprot": "O15264", "target_gene": "p38-delta", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Flavopiridol\nSMILES: CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1\nTarget: p38-delta (O15264), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0541"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(S)-2-amino-4-sulfobutanoic acid", "compound_smiles": "N[C@@H](CCS(=O)(=O)O)C(=O)O", "compound_inchikey": "VBOQYPQEPHKASR-VKHMYHEASA-N", "target_uniprot": "P34969", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 5.0, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-2-amino-4-sulfobutanoic acid\nSMILES: N[C@@H](CCS(=O)(=O)O)C(=O)O\nTarget: P34969, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0542"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "OSI-027", "compound_smiles": "COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12", "compound_inchikey": "JROFGZPOBKIAEW-HAQNSBGRSA-N", "target_uniprot": "Q8TD19", "target_gene": "NEK9", "target_family": "kinase", "num_active_targets": 6, "num_inactive_targets": 9, "active_context": "Known active against: MTOR, ACVR1B, RET", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: OSI-027\nSMILES: COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12\nTarget: NEK9 (Q8TD19), kinase\nContext: Known active against: MTOR, ACVR1B, RET\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0543"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24840034", "compound_smiles": "Cc1nnc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1", "compound_inchikey": "NENOFSNVBNTHLF-UHFFFAOYSA-N", "target_uniprot": "O75604", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Best measurement: 13 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24840034\nSMILES: Cc1nnc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1\nTarget: O75604, protein\nResult: Best measurement: 13 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0544"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "MIDOSTAURIN", "compound_smiles": "CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4", "compound_inchikey": "BMGQWWVMWDBQGC-IIFHNQTCSA-N", "target_uniprot": "O75747", "activity_type": "Kd", "activity_value_nm": 570.0, "pchembl_value": 6.24, "publication_year": 2009, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PIK3C2G", "target_family": "kinase", "context_text": "Compound: MIDOSTAURIN\nSMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4\nTarget: PIK3C2G (O75747), kinase\nActivity: Kd = 570.0 nM (pChEMBL 6.24)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0545"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Brivanib", "compound_smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1", "compound_inchikey": "WCWUXEGQKLTGDX-UHFFFAOYSA-N", "target_uniprot": "P15056", "target_gene": "BRAF", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Brivanib\nSMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1\nTarget: BRAF (P15056), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0546"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "Rac-N-((1,3-Dioxolan-2-yl)methyl)-3-(2-(cyclopropanecarboxamido)pyridin-4-yl)-N-methyl-5-(phenylamino)benzamide", "compound_smiles": "CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1", "compound_inchikey": "HHHPAIPLLVZZFS-UHFFFAOYSA-N", "target_uniprot": "O60331", "activity_type": "IC50", "activity_value_nm": 39.0, "pchembl_value": 7.41, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PIP5K1C", "target_family": "kinase", "context_text": "Compound: Rac-N-((1,3-Dioxolan-2-yl)methyl)-3-(2-(cyclopropanecarboxamido)pyridin-4-yl)-N-methyl-5-(phenylamino)benzamide\nSMILES: CN(CC1OCCO1)C(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CC3)c2)c1\nTarget: PIP5K1C (O60331), kinase\nActivity: IC50 = 39.0 nM (pChEMBL 7.41)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0547"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "PERHEXILINE", "compound_smiles": "C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1", "compound_inchikey": "CYXKNKQEMFBLER-UHFFFAOYSA-N", "target_uniprot": "P11229", "activity_type": "Ki", "activity_value_nm": 652.8, "pchembl_value": 6.18, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: PERHEXILINE\nSMILES: C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1\nTarget: P11229, protein\nActivity: Ki = 652.8 nM (pChEMBL 6.18)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0548"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Bis-(5-pyridin-3-yl-thiophen-2-ylmethyl)-amine", "compound_smiles": "c1cncc(-c2ccc(CNCc3ccc(-c4cccnc4)s3)s2)c1", "compound_inchikey": "CKCZUAVVHJHNJY-UHFFFAOYSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 3.4", "pchembl_value": 3.3979400086720375, "publication_year": 2005, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Bis-(5-pyridin-3-yl-thiophen-2-ylmethyl)-amine\nSMILES: c1cncc(-c2ccc(CNCc3ccc(-c4cccnc4)s3)s2)c1\nTarget: P08684, protein\nResult: No significant activity at 10 µM; pChEMBL: 3.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0549"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "4-(6-bromonaphthalen-2-yl)-3-(2-(tetrahydro-2H-pyran-4-ylamino)pyridin-4-yl)-1H-1,2,4-triazol-5(4H)-one", "compound_smiles": "O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cc(Br)ccc2c1", "compound_inchikey": "CUTRCHHQYWQMFT-UHFFFAOYSA-N", "target_uniprot": "P45984", "activity_type": "IC50", "activity_value_nm": 780.0, "pchembl_value": 6.11, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "JNK2", "target_family": "kinase", "context_text": "Compound: 4-(6-bromonaphthalen-2-yl)-3-(2-(tetrahydro-2H-pyran-4-ylamino)pyridin-4-yl)-1H-1,2,4-triazol-5(4H)-one\nSMILES: O=c1[nH]nc(-c2ccnc(NC3CCOCC3)c2)n1-c1ccc2cc(Br)ccc2c1\nTarget: JNK2 (P45984), kinase\nActivity: IC50 = 780.0 nM (pChEMBL 6.11)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0550"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(1S,2R,3S,4R,5S)-4-(6-((5-Chlorothiophen-2-yl)ethynyl)-4-(methylamino)-1H-imidazo[4,5-c]pyridin-1-yl)-2,3-dihydroxy-Nmethylbicyclo[3.1.0]hexane-1-carboxamide", "compound_smiles": "CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O", "compound_inchikey": "QCISRXOREXVJGP-NEWQXWLQSA-N", "target_uniprot": "P0DMS9", "activity_type": "Ki", "activity_value_nm": 9.33, "pchembl_value": 8.03, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (1S,2R,3S,4R,5S)-4-(6-((5-Chlorothiophen-2-yl)ethynyl)-4-(methylamino)-1H-imidazo[4,5-c]pyridin-1-yl)-2,3-dihydroxy-Nmethylbicyclo[3.1.0]hexane-1-carboxamide\nSMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)cc31)[C@H](O)[C@@H]2O\nTarget: P0DMS9, protein\nActivity: Ki = 9.3 nM (pChEMBL 8.03)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0551"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruboxistaurin", "compound_smiles": "CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1", "compound_inchikey": "ZCBUQCWBWNUWSU-UHFFFAOYSA-N", "target_uniprot": "Q00537", "target_gene": "PCTK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruboxistaurin\nSMILES: CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1\nTarget: PCTK2 (Q00537), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0552"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID104222691", "compound_smiles": "O=C(Nc1ccc(C#Cc2ccccc2)cc1)C1CC1", "compound_inchikey": "KPUQHBBFRNSREV-UHFFFAOYSA-N", "target_uniprot": "P10696", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID104222691\nSMILES: O=C(Nc1ccc(C#Cc2ccccc2)cc1)C1CC1\nTarget: P10696, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0553"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "UPROSERTIB", "compound_smiles": "Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl", "compound_inchikey": "AXTAPYRUEKNRBA-JTQLQIEISA-N", "target_uniprot": "P12268", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: UPROSERTIB\nSMILES: Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl\nTarget: P12268, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0554"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "TRETINOIN", "compound_smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1", "compound_inchikey": "SHGAZHPCJJPHSC-YCNIQYBTSA-N", "target_uniprot": "Q92753", "activity_type": "IC50", "activity_value_nm": 0.15, "pchembl_value": 9.82, "publication_year": 2013, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: TRETINOIN\nSMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1\nTarget: Q92753, protein\nActivity: IC50 = 0.1 nM (pChEMBL 9.82)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0555"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "[1-(2-Morpholin-4-ylethyl)-1H-indol-3-yl](3-noradamantane)-methanone", "compound_smiles": "O=C(c1cn(CCN2CCOCC2)c2ccccc12)C12CC3CC(CC1C3)C2", "compound_inchikey": "FLEORYUEILNRHW-UHFFFAOYSA-N", "target_uniprot": "P21554", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: [1-(2-Morpholin-4-ylethyl)-1H-indol-3-yl](3-noradamantane)-methanone\nSMILES: O=C(c1cn(CCN2CCOCC2)c2ccccc12)C12CC3CC(CC1C3)C2\nTarget: P21554, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0556"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-(4-(((3S,4S,5R)-5-((3-(tert-butyl)benzyl)amino)-4-hydroxy-1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl)-2-ethyl-6-fluorophenyl)-2-(dimethylamino)acetamide", "compound_smiles": "CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1NC(=O)CN(C)C", "compound_inchikey": "VCWNSMCBQGSOIZ-ATILKMQGSA-N", "target_uniprot": "P07339", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2012, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(4-(((3S,4S,5R)-5-((3-(tert-butyl)benzyl)amino)-4-hydroxy-1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl)-2-ethyl-6-fluorophenyl)-2-(dimethylamino)acetamide\nSMILES: CCc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1NC(=O)CN(C)C\nTarget: P07339, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0557"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(E)-3-[2-Butyl-1-(2-dimethylaminoethyl)-1H-benzimidazol-5-yl]-N-hydroxyacrylamide", "compound_smiles": "CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C", "compound_inchikey": "FDTJPEFUCCISMT-CSKARUKUSA-N", "target_uniprot": "P56524", "target_gene": null, "target_family": null, "num_active_targets": 4, "num_inactive_targets": 1, "active_context": "Active against 4 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (E)-3-[2-Butyl-1-(2-dimethylaminoethyl)-1H-benzimidazol-5-yl]-N-hydroxyacrylamide\nSMILES: CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C\nTarget: P56524, protein\nContext: Active against 4 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0558"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "PACRITINIB", "compound_smiles": "C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2", "compound_inchikey": "HWXVIOGONBBTBY-ONEGZZNKSA-N", "target_uniprot": "Q92551", "target_gene": null, "target_family": null, "num_active_targets": 26, "num_inactive_targets": 6, "active_context": "Known active against: ACVR1, GAK, LKB1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: PACRITINIB\nSMILES: C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2\nTarget: Q92551, protein\nContext: Known active against: ACVR1, GAK, LKB1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0559"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14746319", "compound_smiles": "CC(=O)c1c(CC(=O)O)[nH]n(-c2nc3ccccc3s2)c1=O", "compound_inchikey": "SFTAWANOILMJTF-UHFFFAOYSA-N", "target_uniprot": "P10696", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14746319\nSMILES: CC(=O)c1c(CC(=O)O)[nH]n(-c2nc3ccccc3s2)c1=O\nTarget: P10696, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0560"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17415461", "compound_smiles": "Cc1ccc(S(=O)(=O)NNc2ccccc2)cc1", "compound_inchikey": "PLSIVQUSANQNEQ-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17415461\nSMILES: Cc1ccc(S(=O)(=O)NNc2ccccc2)cc1\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0561"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID85199215", "compound_smiles": "Cc1cc(C)n(CC(=O)NNC(=O)COc2ccc(Br)cc2F)n1", "compound_inchikey": "NYAOJIYUCKXTCA-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID85199215\nSMILES: Cc1cc(C)n(CC(=O)NNC(=O)COc2ccc(Br)cc2F)n1\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0562"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "SID103905064", "compound_smiles": "Nc1nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc2n1CC1CC1", "compound_inchikey": "MZIOLOXGGOLJMJ-UHFFFAOYSA-N", "target_uniprot": "P45984", "activity_type": "Ki", "activity_value_nm": 25.12, "pchembl_value": 7.6, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "JNK2", "target_family": "kinase", "context_text": "Compound: SID103905064\nSMILES: Nc1nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc2n1CC1CC1\nTarget: JNK2 (P45984), kinase\nActivity: Ki = 25.1 nM (pChEMBL 7.60)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0563"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "5-(2,4-dichlorophenyl)-N-(2,6-dimethylphenyl)furan-2-carboxamide", "compound_smiles": "Cc1cccc(C)c1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1", "compound_inchikey": "MKJITCFSXSHZNX-UHFFFAOYSA-N", "target_uniprot": "P06746", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-(2,4-dichlorophenyl)-N-(2,6-dimethylphenyl)furan-2-carboxamide\nSMILES: Cc1cccc(C)c1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1\nTarget: P06746, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0564"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-Cyanomethyl-2-[4'-(4-methyl-piperazin-1-yl)-biphenyl-3-yl]-3-phenyl-propionamide", "compound_smiles": "CN1CCN(c2ccc(-c3cccc(C(Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1", "compound_inchikey": "MILUUTXLDNUOSK-UHFFFAOYSA-N", "target_uniprot": "P25774", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2003, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-Cyanomethyl-2-[4'-(4-methyl-piperazin-1-yl)-biphenyl-3-yl]-3-phenyl-propionamide\nSMILES: CN1CCN(c2ccc(-c3cccc(C(Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1\nTarget: P25774, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0565"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "6-O-BENZYLGUANINE", "compound_smiles": "Nc1nc(OCc2ccccc2)c2nc[nH]c2n1", "compound_inchikey": "KRWMERLEINMZFT-UHFFFAOYSA-N", "target_uniprot": "P16455", "activity_type": "IC50", "activity_value_nm": 39.0, "pchembl_value": 7.41, "publication_year": 2012, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 6-O-BENZYLGUANINE\nSMILES: Nc1nc(OCc2ccccc2)c2nc[nH]c2n1\nTarget: P16455, protein\nActivity: IC50 = 39.0 nM (pChEMBL 7.41)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0566"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID124384903", "compound_smiles": "Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12", "compound_inchikey": "KAPVEAWAULIGRY-UHFFFAOYSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID124384903\nSMILES: Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nnc2cc(C)c3ccccc3n12\nTarget: Q99700, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0567"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24835143", "compound_smiles": "COc1cccc(CNc2nc(-c3cccnc3)nc3ccccc23)c1", "compound_inchikey": "NGCJFQAVRRNYPS-UHFFFAOYSA-N", "target_uniprot": "Q9NR56", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24835143\nSMILES: COc1cccc(CNc2nc(-c3cccnc3)nc3ccccc23)c1\nTarget: Q9NR56, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0568"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "8-(dimethylamino)naphthalen-2-ol", "compound_smiles": "CN(C)c1cccc2ccc(O)cc12", "compound_inchikey": "FVIRBOBSIYMISE-UHFFFAOYSA-N", "target_uniprot": "Q07820", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 3.6", "pchembl_value": 3.55142098432889, "publication_year": 2014, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 8-(dimethylamino)naphthalen-2-ol\nSMILES: CN(C)c1cccc2ccc(O)cc12\nTarget: Q07820, protein\nResult: No significant activity at 10 µM; pChEMBL: 3.6\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0569"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "GSK6853", "compound_smiles": "COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C", "compound_inchikey": "QCIJLRJBZDBVDB-UHFFFAOYSA-N", "target_uniprot": "Q92551", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GSK6853\nSMILES: COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C\nTarget: Q92551, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0570"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "RG-547", "compound_smiles": "COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N", "compound_inchikey": "JRNJNYBQQYBCLE-UHFFFAOYSA-N", "target_uniprot": "Q07002", "activity_type": "Kd", "activity_value_nm": 20.0, "pchembl_value": 7.7, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PCTK3", "target_family": "kinase", "context_text": "Compound: RG-547\nSMILES: COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N\nTarget: PCTK3 (Q07002), kinase\nActivity: Kd = 20.0 nM (pChEMBL 7.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0571"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26514111", "compound_smiles": "O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12", "compound_inchikey": "JROZBVPBTMTIPB-UHFFFAOYSA-N", "target_uniprot": "P10696", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26514111\nSMILES: O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12\nTarget: P10696, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0572"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "N-ethynyl-6-(naphthalen-2-yl)-1-(p-tolyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide", "compound_smiles": "C#CNC(=O)c1cc(-c2ccc3ccccc3c2)nc2c1cnn2-c1ccc(C)cc1", "compound_inchikey": "ACBSOGDCZVXHCO-UHFFFAOYSA-N", "target_uniprot": "Q9UGL1", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": 2023, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-ethynyl-6-(naphthalen-2-yl)-1-(p-tolyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide\nSMILES: C#CNC(=O)c1cc(-c2ccc3ccccc3c2)nc2c1cnn2-c1ccc(C)cc1\nTarget: Q9UGL1, protein\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0573"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID103904352", "compound_smiles": "Nc1ncnc2scc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4)cc3)c12", "compound_inchikey": "VUHZDNOPEVGHEO-UHFFFAOYSA-N", "target_uniprot": "Q9BZL6", "target_gene": "PRKD2", "target_family": "kinase", "num_active_targets": 29, "num_inactive_targets": 1, "active_context": "Known active against: MINK, MAP4K5", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103904352\nSMILES: Nc1ncnc2scc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4)cc3)c12\nTarget: PRKD2 (Q9BZL6), kinase\nContext: Known active against: MINK, MAP4K5\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0574"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(2-thienylmethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine", "compound_smiles": "FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1", "compound_inchikey": "QBDAEJRHUCSSPR-UHFFFAOYSA-N", "target_uniprot": "P04150", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: PIP5K2C", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(2-thienylmethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine\nSMILES: FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1\nTarget: P04150, protein\nContext: Known active against: PIP5K2C\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0575"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "NVPiso", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", "compound_inchikey": "MWKSRKSEWLRPBL-UHFFFAOYSA-N", "target_uniprot": "Q9UIQ6", "activity_type": "Kd", "activity_value_nm": 294.34, "pchembl_value": 6.53, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NVPiso\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12\nTarget: Q9UIQ6, protein\nActivity: Kd = 294.3 nM (pChEMBL 6.53)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0576"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N2-(1H-indazol-6-yl)-N4-(2,2,2-trifluoroethyl)furo[3,2-d]pyrimidine-2,4-diamine", "compound_smiles": "FC(F)(F)CNc1nc(Nc2ccc3cn[nH]c3c2)nc2ccoc12", "compound_inchikey": "FMTZJHHPYOHWNQ-UHFFFAOYSA-N", "target_uniprot": "P04629", "target_gene": "TRKA", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: SYK", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N2-(1H-indazol-6-yl)-N4-(2,2,2-trifluoroethyl)furo[3,2-d]pyrimidine-2,4-diamine\nSMILES: FC(F)(F)CNc1nc(Nc2ccc3cn[nH]c3c2)nc2ccoc12\nTarget: TRKA (P04629), kinase\nContext: Known active against: SYK\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0577"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "Trifluoro-acetate(1S,2S)-2-(3'-cyano-biphenyl-4-yl)-2-dimethylcarbamoyl-1-((S)-3-fluoro-pyrrolidine-1-carbonyl)-ethyl-ammonium", "compound_smiles": "CN(C)C(=O)[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F", "compound_inchikey": "IRPATEQVAVNNBW-OCIDDWSYSA-N", "target_uniprot": "Q86TI2", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: Trifluoro-acetate(1S,2S)-2-(3'-cyano-biphenyl-4-yl)-2-dimethylcarbamoyl-1-((S)-3-fluoro-pyrrolidine-1-carbonyl)-ethyl-ammonium\nSMILES: CN(C)C(=O)[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F\nTarget: Q86TI2, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0578"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "SID26753490", "compound_smiles": "O=P(Nc1nccs1)(c1ccccc1)c1nc2ccccc2s1", "compound_inchikey": "YXBYBXICJONGGY-UHFFFAOYSA-N", "target_uniprot": "P34949", "activity_type": "IC50", "activity_value_nm": 270.0, "pchembl_value": 6.57, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SID26753490\nSMILES: O=P(Nc1nccs1)(c1ccccc1)c1nc2ccccc2s1\nTarget: P34949, protein\nActivity: IC50 = 270.0 nM (pChEMBL 6.57)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0579"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22404359", "compound_smiles": "Nc1ccc(/C=C/C(=O)c2ccco2)cc1", "compound_inchikey": "ITPWUSUCOBCXRZ-VMPITWQZSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22404359\nSMILES: Nc1ccc(/C=C/C(=O)c2ccco2)cc1\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0580"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID87357340", "compound_smiles": "CCOc1ccc(OC)cc1-c1ccc(C(=O)Nc2c(C)cccc2CC)o1", "compound_inchikey": "SYJYKSURZQKSHD-UHFFFAOYSA-N", "target_uniprot": "O95136", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID87357340\nSMILES: CCOc1ccc(OC)cc1-c1ccc(C(=O)Nc2c(C)cccc2CC)o1\nTarget: O95136, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0581"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "937174-76-0", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-UHFFFAOYSA-N", "target_uniprot": "O60674", "target_gene": "JAK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 937174-76-0\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21\nTarget: JAK2 (O60674), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0582"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "6-((2-methoxyphenyl)(morpholino)methyl)benzo[d][1,3]dioxol-5-ol", "compound_smiles": "COc1ccccc1C(c1cc2c(cc1O)OCO2)N1CCOCC1", "compound_inchikey": "CSQQCASHAULUEU-UHFFFAOYSA-N", "target_uniprot": "P07237", "activity_type": "IC50", "activity_value_nm": 330.0, "pchembl_value": 6.48, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 6-((2-methoxyphenyl)(morpholino)methyl)benzo[d][1,3]dioxol-5-ol\nSMILES: COc1ccccc1C(c1cc2c(cc1O)OCO2)N1CCOCC1\nTarget: P07237, protein\nActivity: IC50 = 330.0 nM (pChEMBL 6.48)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0583"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "6-(4-chlorophenyl)-1-isopropyl-2-(1-methyl-1H-pyrazol-3-yl)-5-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one::US9890166, Example 22", "compound_smiles": "CC(C)n1c(-c2ccn(C)n2)nc2c1C(c1ccc(Cl)cc1)N(c1ccc(=O)n(C)c1)C2=O", "compound_inchikey": "WXZFQCVRGXOYGQ-UHFFFAOYSA-N", "target_uniprot": "Q15059", "activity_type": "IC50", "activity_value_nm": 603.0, "pchembl_value": 6.22, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 6-(4-chlorophenyl)-1-isopropyl-2-(1-methyl-1H-pyrazol-3-yl)-5-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-5,6-dihydropyrrolo[3,4-d]imidazol-4(1H)-one::US9890166, Example 22\nSMILES: CC(C)n1c(-c2ccn(C)n2)nc2c1C(c1ccc(Cl)cc1)N(c1ccc(=O)n(C)c1)C2=O\nTarget: Q15059, protein\nActivity: IC50 = 603.0 nM (pChEMBL 6.22)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0584"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "BI 2536", "compound_smiles": "CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", "compound_inchikey": "XQVVPGYIWAGRNI-UHFFFAOYSA-N", "target_uniprot": "P07949", "target_gene": "RET", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: BI 2536\nSMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1\nTarget: RET (P07949), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0585"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-(3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl)-7-((cis)-3-(azetidin-1-ylmethyl)cyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine", "compound_smiles": "Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1", "compound_inchikey": "LYOCYPVMXHFJAK-YFHMBBFDSA-N", "target_uniprot": "P24941", "target_gene": "CDK2", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-(3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl)-7-((cis)-3-(azetidin-1-ylmethyl)cyclobutyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine\nSMILES: Nc1ncnc2c1c(-c1cccc(OCC34CCC(CC3)O4)c1)cn2[C@H]1C[C@@H](CN2CCC2)C1\nTarget: CDK2 (P24941), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0586"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(5-(2-Amino-1H-benzo[d]imidazol-6-yl)-2-chloropyridin-3-yl)-4-fluorobenzenesulfonamide", "compound_smiles": "Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1", "compound_inchikey": "PVWVKEGLRZSIHY-UHFFFAOYSA-N", "target_uniprot": "P31749", "target_gene": "AKT1", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: MTOR, PIK3CA", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(5-(2-Amino-1H-benzo[d]imidazol-6-yl)-2-chloropyridin-3-yl)-4-fluorobenzenesulfonamide\nSMILES: Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2[nH]1\nTarget: AKT1 (P31749), kinase\nContext: Known active against: MTOR, PIK3CA\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0587"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-Bromo-3-hydroxy-anthracene-2-carboxylic acid (6-guanidino-pyridin-3-yl)-amide", "compound_smiles": "N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(Br)c2O)cn1", "compound_inchikey": "ZYUQYRYRZFMDJK-UHFFFAOYSA-N", "target_uniprot": "P00747", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-Bromo-3-hydroxy-anthracene-2-carboxylic acid (6-guanidino-pyridin-3-yl)-amide\nSMILES: N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(Br)c2O)cn1\nTarget: P00747, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0588"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "PHA-665752", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1CN1CCCC1", "compound_inchikey": "OYONTEXKYJZFHA-UHFFFAOYSA-N", "target_uniprot": "P48736", "target_gene": "PIK3CG", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: PHA-665752\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1CN1CCCC1\nTarget: PIK3CG (P48736), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0589"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-6-methyl-2-phenylimidazo[1,2-a]pyridine", "compound_smiles": "Cc1ccc2nc(-c3ccccc3)c(CN3CCN(c4ccccc4F)CC3)n2c1", "compound_inchikey": "LJYNXMMMAARRQC-UHFFFAOYSA-N", "target_uniprot": "P27695", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-6-methyl-2-phenylimidazo[1,2-a]pyridine\nSMILES: Cc1ccc2nc(-c3ccccc3)c(CN3CCN(c4ccccc4F)CC3)n2c1\nTarget: P27695, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0590"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID856076", "compound_smiles": "COc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)c1", "compound_inchikey": "DIBJHQYMNIPBOP-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID856076\nSMILES: COc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)c1\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0591"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26669076", "compound_smiles": "COc1ccccc1-n1nnnc1SCc1cc2c(cc1Br)OCO2", "compound_inchikey": "TWXLIYYAFZPYAA-UHFFFAOYSA-N", "target_uniprot": "P01215", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26669076\nSMILES: COc1ccccc1-n1nnnc1SCc1cc2c(cc1Br)OCO2\nTarget: P01215, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0592"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(S)-2-(3-(4-(3-(5-Fluoro-2-methylphenyl)ureido)phenyl)isoxazole-5-carboxamido)-3-methylbutanoic acid", "compound_smiles": "Cc1ccc(F)cc1NC(=O)Nc1ccc(-c2cc(C(=O)N[C@H](C(=O)O)C(C)C)on2)cc1", "compound_inchikey": "LMTRXDYVVURSFO-FQEVSTJZSA-N", "target_uniprot": "Q8TDX6", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.2", "pchembl_value": 4.160575454631372, "publication_year": 2012, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-2-(3-(4-(3-(5-Fluoro-2-methylphenyl)ureido)phenyl)isoxazole-5-carboxamido)-3-methylbutanoic acid\nSMILES: Cc1ccc(F)cc1NC(=O)Nc1ccc(-c2cc(C(=O)N[C@H](C(=O)O)C(C)C)on2)cc1\nTarget: Q8TDX6, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.2\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0593"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "N-hydroxy-4-(4-(3-(1-(4-(trifluoromethoxy)phenyl)-1H-tetrazol-5-yl)propoxy)phenylsulfonyl)tetrahydro-2H-pyran-4-carboxamide", "compound_smiles": "O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nnnn3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1", "compound_inchikey": "UAFRGDNTZQMZFA-UHFFFAOYSA-N", "target_uniprot": "P22894", "activity_type": "Ki", "activity_value_nm": 72.0, "pchembl_value": 7.14, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-hydroxy-4-(4-(3-(1-(4-(trifluoromethoxy)phenyl)-1H-tetrazol-5-yl)propoxy)phenylsulfonyl)tetrahydro-2H-pyran-4-carboxamide\nSMILES: O=C(NO)C1(S(=O)(=O)c2ccc(OCCCc3nnnn3-c3ccc(OC(F)(F)F)cc3)cc2)CCOCC1\nTarget: P22894, protein\nActivity: Ki = 72.0 nM (pChEMBL 7.14)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0594"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID104222600", "compound_smiles": "Cc1ccc(C(=O)NNc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1", "compound_inchikey": "AVHYTXJNAXLTFO-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID104222600\nSMILES: Cc1ccc(C(=O)NNc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1\nTarget: P10253, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0595"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(R)-(3-(2-Fluoroethoxy)-2-methoxyphenyl)-(1-(2-p-fluorophenylethyl)-piperidine-4-yl)-methanol", "compound_smiles": "COc1c(OCCF)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1", "compound_inchikey": "QCFZUTYIUYQTPW-JOCHJYFZSA-N", "target_uniprot": "P13945", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2009, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (R)-(3-(2-Fluoroethoxy)-2-methoxyphenyl)-(1-(2-p-fluorophenylethyl)-piperidine-4-yl)-methanol\nSMILES: COc1c(OCCF)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1\nTarget: P13945, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0596"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "US9186360, 85", "compound_smiles": "Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4)cs3)ccnc2n(C)c1=O", "compound_inchikey": "LVNGBBYMWXDSCD-UHFFFAOYSA-N", "target_uniprot": "O75762", "activity_type": "IC50", "activity_value_nm": 8.92, "pchembl_value": 8.05, "publication_year": 2015, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US9186360, 85\nSMILES: Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(C(F)(F)F)c(F)c4)cs3)ccnc2n(C)c1=O\nTarget: O75762, protein\nActivity: IC50 = 8.9 nM (pChEMBL 8.05)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0597"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4263907", "compound_smiles": "O=C(Nc1ccccc1)c1ccc(NCC2CCCO2)c(S(=O)(=O)N2CCOCC2)c1", "compound_inchikey": "HGTFQSKSNLDZPB-UHFFFAOYSA-N", "target_uniprot": "P29466", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4263907\nSMILES: O=C(Nc1ccccc1)c1ccc(NCC2CCCO2)c(S(=O)(=O)N2CCOCC2)c1\nTarget: P29466, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0598"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "Compound 9-6-11", "compound_smiles": "O=c1cc(CNCCSc2cn[nH]n2)[nH]c2ccc(F)cc12", "compound_inchikey": "PPOSOJNNHGJJNJ-UHFFFAOYSA-N", "target_uniprot": "P35462", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Compound 9-6-11\nSMILES: O=c1cc(CNCCSc2cn[nH]n2)[nH]c2ccc(F)cc12\nTarget: P35462, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0599"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-(6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide", "compound_smiles": "Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1", "compound_inchikey": "UEFCSGDOOJJXTN-UHFFFAOYSA-N", "target_uniprot": "P29320", "activity_type": "IC50", "activity_value_nm": 52.0, "pchembl_value": 7.28, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "EPHA3", "target_family": "kinase", "context_text": "Compound: 4-(6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide\nSMILES: Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1\nTarget: EPHA3 (P29320), kinase\nActivity: IC50 = 52.0 nM (pChEMBL 7.28)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0600"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-(5-((5-(benzo[d]thiazol-2-yl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)butanoic acid", "compound_smiles": "O=C(O)CCCN1C(=O)/C(=C\\c2ccc(-c3nc4ccccc4s3)o2)SC1=S", "compound_inchikey": "WVXZZGALNSGPLY-XNTDXEJSSA-N", "target_uniprot": "O14727", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-(5-((5-(benzo[d]thiazol-2-yl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)butanoic acid\nSMILES: O=C(O)CCCN1C(=O)/C(=C\\c2ccc(-c3nc4ccccc4s3)o2)SC1=S\nTarget: O14727, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0601"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US10919885, Compound No. 112", "compound_smiles": "O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(-c2ccccc2)on1", "compound_inchikey": "CPAMUMRCWGAGGF-UHFFFAOYSA-N", "target_uniprot": "Q86SK9", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 45 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3", "pchembl_value": 4.346787486224656, "publication_year": 2021, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US10919885, Compound No. 112\nSMILES: O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(-c2ccccc2)on1\nTarget: Q86SK9, protein\nResult: Best measurement: 45 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0602"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "2-(4-chlorophenyl)-3-phenyl-4-(piperidin-1-yl)butan-2-ol", "compound_smiles": "CC(O)(c1ccc(Cl)cc1)C(CN1CCCCC1)c1ccccc1.Cl", "compound_inchikey": "NTHPIZPRBUBXHK-UHFFFAOYSA-N", "target_uniprot": "P11166", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(4-chlorophenyl)-3-phenyl-4-(piperidin-1-yl)butan-2-ol\nSMILES: CC(O)(c1ccc(Cl)cc1)C(CN1CCCCC1)c1ccccc1.Cl\nTarget: P11166, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0603"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "CAPIVASERTIB", "compound_smiles": "NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1", "compound_inchikey": "JDUBGYFRJFOXQC-KRWDZBQOSA-N", "target_uniprot": "P49840", "target_gene": "GSK3A", "target_family": "kinase", "num_active_targets": 12, "num_inactive_targets": 9, "active_context": "Known active against: CLK4, FGFR1, LIMK1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: CAPIVASERTIB\nSMILES: NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1\nTarget: GSK3A (P49840), kinase\nContext: Known active against: CLK4, FGFR1, LIMK1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0604"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "LY2881835", "compound_smiles": "CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1", "compound_inchikey": "FHRWHNJJQGSCQC-LJAQVGFWSA-N", "target_uniprot": "Q07869", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: LY2881835\nSMILES: CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1\nTarget: Q07869, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0605"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26730211", "compound_smiles": "CCOC(=O)c1c(C)noc1-c1ccc(Br)o1", "compound_inchikey": "OOIPEIUVTNFRBW-UHFFFAOYSA-N", "target_uniprot": "P63096", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26730211\nSMILES: CCOC(=O)c1c(C)noc1-c1ccc(Br)o1\nTarget: P63096, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0606"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-(4-cyclopropyl-5-(2-(3,5-dimethylphenoxy)pyrimidin-4-yl)-1H-1,2,3-triazol-1-yl)piperidine-1-carboximidamide", "compound_smiles": "Cc1cc(C)cc(Oc2nccc(-c3c(C4CC4)nnn3C3CCN(C(=N)N)CC3)n2)c1", "compound_inchikey": "BVLBOXHLGZEITK-UHFFFAOYSA-N", "target_uniprot": "O60885", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.2", "pchembl_value": 4.212335082494617, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-(4-cyclopropyl-5-(2-(3,5-dimethylphenoxy)pyrimidin-4-yl)-1H-1,2,3-triazol-1-yl)piperidine-1-carboximidamide\nSMILES: Cc1cc(C)cc(Oc2nccc(-c3c(C4CC4)nnn3C3CCN(C(=N)N)CC3)n2)c1\nTarget: O60885, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.2\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0607"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24820515", "compound_smiles": "Fc1ccc(-c2cnn3c(-c4cccs4)ccnc23)cc1", "compound_inchikey": "HCCADCGJTAFYPW-UHFFFAOYSA-N", "target_uniprot": "Q6W5P4", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24820515\nSMILES: Fc1ccc(-c2cnn3c(-c4cccs4)ccnc23)cc1\nTarget: Q6W5P4, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0608"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "OSIMERTINIB", "compound_smiles": "C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C", "compound_inchikey": "DUYJMQONPNNFPI-UHFFFAOYSA-N", "target_uniprot": "Q9H0A0", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: OSIMERTINIB\nSMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C\nTarget: Q9H0A0, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0609"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17409056", "compound_smiles": "N#C/C(=C/c1ccccc1)c1nn(CCO)c(N)c1C#N", "compound_inchikey": "YYMAOMQXVYFXEW-WQLSENKSSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17409056\nSMILES: N#C/C(=C/c1ccccc1)c1nn(CCO)c(N)c1C#N\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0610"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "1-{4-[(3-fluoropyridin-4-yl)amino]-2-(6-methoxypyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl}-2-(4-methylpiperazin-1-yl)ethan-1-ol::US10336761, Example 128", "compound_smiles": "COc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CN4CCN(C)CC4)ccn3n2)n1", "compound_inchikey": "XKYRSBAEVLRIKJ-UHFFFAOYSA-N", "target_uniprot": "P37173", "target_gene": "TGFBR2", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 15 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.8", "pchembl_value": 4.823908740944319, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-{4-[(3-fluoropyridin-4-yl)amino]-2-(6-methoxypyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl}-2-(4-methylpiperazin-1-yl)ethan-1-ol::US10336761, Example 128\nSMILES: COc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CN4CCN(C)CC4)ccn3n2)n1\nTarget: TGFBR2 (P37173), kinase\nResult: Best measurement: 15 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.8\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0611"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(2E)-1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one", "compound_smiles": "O=C(/C=C/c1ccc(O)cc1)c1ccccc1O", "compound_inchikey": "FGPJTMCJNPRZGF-JXMROGBWSA-N", "target_uniprot": "O75604", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (2E)-1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one\nSMILES: O=C(/C=C/c1ccc(O)cc1)c1ccccc1O\nTarget: O75604, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0612"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "RUXOLITINIB", "compound_smiles": "N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1", "compound_inchikey": "HFNKQEVNSGCOJV-OAHLLOKOSA-N", "target_uniprot": "Q9Y243", "target_gene": "AKT3", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: RUXOLITINIB\nSMILES: N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1\nTarget: AKT3 (Q9Y243), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0613"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US11053226, Example 292", "compound_smiles": "C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NC(Cc3ccccc3)C(=O)N(C)C)c3cc(Br)ccc32)C1", "compound_inchikey": "BJCMEPYJFHUMLX-UHFFFAOYSA-N", "target_uniprot": "P01116", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 46 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3", "pchembl_value": 4.34, "publication_year": 2021, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US11053226, Example 292\nSMILES: C=CC(=O)N1CC(NC(=O)Cn2cc(C(=O)NC(Cc3ccccc3)C(=O)N(C)C)c3cc(Br)ccc32)C1\nTarget: P01116, protein\nResult: Best measurement: 46 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0614"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1-(4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl)-N-(2-(trifluoromethyl)benzyl)piperidine-4-carboxamide", "compound_smiles": "CNc1nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1", "compound_inchikey": "JXPKVUBSJSCTLI-UHFFFAOYSA-N", "target_uniprot": "P11712", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-(4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl)-N-(2-(trifluoromethyl)benzyl)piperidine-4-carboxamide\nSMILES: CNc1nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1\nTarget: P11712, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0615"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "US9284333, 16e", "compound_smiles": "CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)nc1", "compound_inchikey": "OEGNOLHLTZVBSU-WMLDXEAASA-N", "target_uniprot": "O14649", "activity_type": "IC50", "activity_value_nm": 470.0, "pchembl_value": 6.33, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US9284333, 16e\nSMILES: CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(C(F)(F)F)nc1\nTarget: O14649, protein\nActivity: IC50 = 470.0 nM (pChEMBL 6.33)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0616"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-(3-(benzo[c][1,2,5]thiadiazol-5-ylamino)quinoxalin-2-yl)-4-methylbenzenesulfonamide", "compound_smiles": "Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1", "compound_inchikey": "MQMKRQLTIWPEDM-UHFFFAOYSA-N", "target_uniprot": "Q7L7X3", "target_gene": "TAOK1", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(3-(benzo[c][1,2,5]thiadiazol-5-ylamino)quinoxalin-2-yl)-4-methylbenzenesulfonamide\nSMILES: Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1\nTarget: TAOK1 (Q7L7X3), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0617"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(R,Z)-5-(benzo[d]thiazol-6-ylmethylene)-2-((1-cyclobutyl-3-hydroxypropan-2-yl)amino)-3,5-dihydro-4H-imidazol-4-one", "compound_smiles": "O=C1NC(N[C@@H](CO)CC2CCC2)=N/C1=C\\c1ccc2ncsc2c1", "compound_inchikey": "FEZCHKAGMYXVNX-QVYJARAXSA-N", "target_uniprot": "P49760", "activity_type": "IC50", "activity_value_nm": 28.0, "pchembl_value": 7.55, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "CLK2", "target_family": "kinase", "context_text": "Compound: (R,Z)-5-(benzo[d]thiazol-6-ylmethylene)-2-((1-cyclobutyl-3-hydroxypropan-2-yl)amino)-3,5-dihydro-4H-imidazol-4-one\nSMILES: O=C1NC(N[C@@H](CO)CC2CCC2)=N/C1=C\\c1ccc2ncsc2c1\nTarget: CLK2 (P49760), kinase\nActivity: IC50 = 28.0 nM (pChEMBL 7.55)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0618"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "APITOLISIB", "compound_smiles": "Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12", "compound_inchikey": "YOVVNQKCSKSHKT-HNNXBMFYSA-N", "target_uniprot": "P80192", "activity_type": "IC50", "activity_value_nm": 232.0, "pchembl_value": 6.63, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "MLK1", "target_family": "kinase", "context_text": "Compound: APITOLISIB\nSMILES: Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12\nTarget: MLK1 (P80192), kinase\nActivity: IC50 = 232.0 nM (pChEMBL 6.63)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0619"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-(2-cyano-3',5'-difluoro-5-methoxy-4-biphenylyl)-N-1,3,4-thiadiazol-2-yl-7-quinazolinesulfonamide::US9776995, Example 216", "compound_smiles": "COc1cc(-c2cc(F)cc(F)c2)c(C#N)cc1-c1ncnc2cc(S(=O)(=O)Nc3nncs3)ccc12", "compound_inchikey": "SQKMOAUEUAMDAI-UHFFFAOYSA-N", "target_uniprot": "Q14524", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(2-cyano-3',5'-difluoro-5-methoxy-4-biphenylyl)-N-1,3,4-thiadiazol-2-yl-7-quinazolinesulfonamide::US9776995, Example 216\nSMILES: COc1cc(-c2cc(F)cc(F)c2)c(C#N)cc1-c1ncnc2cc(S(=O)(=O)Nc3nncs3)ccc12\nTarget: Q14524, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0620"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-(1-ethyl-1H-pyrazol-3-yl)-3-(1H-tetrazol-5-yl)-6-(4-(4,4,4-trifluorobutoxy)phenyl)pyridin-2(1H)-one", "compound_smiles": "CCn1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)n1", "compound_inchikey": "PWWDAQIFNSFOTB-UHFFFAOYSA-N", "target_uniprot": "Q3SYC2", "activity_type": "IC50", "activity_value_nm": 44.0, "pchembl_value": 7.36, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-(1-ethyl-1H-pyrazol-3-yl)-3-(1H-tetrazol-5-yl)-6-(4-(4,4,4-trifluorobutoxy)phenyl)pyridin-2(1H)-one\nSMILES: CCn1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)n1\nTarget: Q3SYC2, protein\nActivity: IC50 = 44.0 nM (pChEMBL 7.36)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0621"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24811812", "compound_smiles": "O=C(CCN1C(=O)/C(=C\\c2cccs2)SC1=S)Nc1ccccn1", "compound_inchikey": "PWUDMGKYHCIOTE-ZRDIBKRKSA-N", "target_uniprot": "P07550", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24811812\nSMILES: O=C(CCN1C(=O)/C(=C\\c2cccs2)SC1=S)Nc1ccccn1\nTarget: P07550, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0622"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "5-(1-Propylpiperidin-4-yl)methyloxybenzo[h]-1,6-naphthyridine", "compound_smiles": "CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1", "compound_inchikey": "MREMSPSMZSVSJS-UHFFFAOYSA-N", "target_uniprot": "P28222", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Active against 3 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-(1-Propylpiperidin-4-yl)methyloxybenzo[h]-1,6-naphthyridine\nSMILES: CCCN1CCC(COc2nc3ccccc3c3ncccc23)CC1\nTarget: P28222, protein\nContext: Active against 3 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0623"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "3-((7-(3-Azabicyclo[3.1.0]hexane-3-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl)-6-phenylpyrimidin-4(3H)-one", "compound_smiles": "O=C(N1CC2CC2C1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1", "compound_inchikey": "WTUPUFLPBOEJNS-UHFFFAOYSA-N", "target_uniprot": "O94966", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 150 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.1", "pchembl_value": 4.06195437047216, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-((7-(3-Azabicyclo[3.1.0]hexane-3-carbonyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl)-6-phenylpyrimidin-4(3H)-one\nSMILES: O=C(N1CC2CC2C1)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1\nTarget: O94966, protein\nResult: Best measurement: 150 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.1\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0624"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID85199402", "compound_smiles": "O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1COc2ccccc2O1", "compound_inchikey": "SISUZSNOFXPNNJ-UHFFFAOYSA-N", "target_uniprot": "P01215", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID85199402\nSMILES: O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C1COc2ccccc2O1\nTarget: P01215, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0625"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine", "compound_smiles": "[2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C([2H])([2H])C([2H])([2H])C([2H])([2H])NCC(F)(F)F)c1", "compound_inchikey": "IQAIXSLQDLQWKO-KDUMBFBCSA-N", "target_uniprot": "P22607", "target_gene": "FGFR3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-[3,5-bis(trideuteriomethoxy)phenyl]-1,1,2,2,3,3-hexadeuterio-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine\nSMILES: [2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(c2ccc3ncc(-c4cnn(C)c4)nc3c2)C([2H])([2H])C([2H])([2H])C([2H])([2H])NCC(F)(F)F)c1\nTarget: FGFR3 (P22607), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0626"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26513830", "compound_smiles": "CCOC(=O)C1CCCCN1C(=O)CCc1c(C)nc2cc(-c3ccccc3)nn2c1C", "compound_inchikey": "NNAXODQWZRUYLQ-UHFFFAOYSA-N", "target_uniprot": "P05186", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26513830\nSMILES: CCOC(=O)C1CCCCN1C(=O)CCc1c(C)nc2cc(-c3ccccc3)nn2c1C\nTarget: P05186, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0627"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "CEP-1347", "compound_smiles": "CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O", "compound_inchikey": "SCMLRESZJCKCTC-KMYQRJGFSA-N", "target_uniprot": "Q02779", "activity_type": "IC50", "activity_value_nm": 2.0, "pchembl_value": 8.7, "publication_year": 2013, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "MLK2", "target_family": "kinase", "context_text": "Compound: CEP-1347\nSMILES: CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O\nTarget: MLK2 (Q02779), kinase\nActivity: IC50 = 2.0 nM (pChEMBL 8.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0628"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-2-((8-(3-aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)methyl)-6-fluorobenzoic acid", "compound_smiles": "CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(F)c1C(=O)O)c(=O)n2C", "compound_inchikey": "NGLLZVXEXYETPR-OAHLLOKOSA-N", "target_uniprot": "Q86TI2", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-2-((8-(3-aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)methyl)-6-fluorobenzoic acid\nSMILES: CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(F)c1C(=O)O)c(=O)n2C\nTarget: Q86TI2, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0629"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22401607", "compound_smiles": "OC(CNCCc1ccc(C(F)(F)F)cc1)COc1cccc2ccccc12", "compound_inchikey": "YZGTUSIIFSUYJX-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22401607\nSMILES: OC(CNCCc1ccc(C(F)(F)F)cc1)COc1cccc2ccccc12\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0630"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "5-Chloro-1H-benzoimidazole-2-thiol", "compound_smiles": "Sc1nc2cc(Cl)ccc2[nH]1", "compound_inchikey": "ZZIHEYOZBRPWMB-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-Chloro-1H-benzoimidazole-2-thiol\nSMILES: Sc1nc2cc(Cl)ccc2[nH]1\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0631"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID7966107", "compound_smiles": "Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)n1", "compound_inchikey": "VIJWAQOWZAKQKL-UHFFFAOYSA-N", "target_uniprot": "P04637", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7966107\nSMILES: Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)n1\nTarget: P04637, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0632"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(3aS,3a1R,6R,6aS,9aR)-6-(4-methoxybenzyl)-1-propyldecahydro-1H-benzo[de]quinolin-5(3a1H)-one", "compound_smiles": "CCCN1CC[C@H]2CC(=O)[C@H](Cc3ccc(OC)cc3)[C@H]3CCC[C@@H]1[C@H]23", "compound_inchikey": "RRRGKFRGFXTFPJ-DPCCUFRHSA-N", "target_uniprot": "P41143", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (3aS,3a1R,6R,6aS,9aR)-6-(4-methoxybenzyl)-1-propyldecahydro-1H-benzo[de]quinolin-5(3a1H)-one\nSMILES: CCCN1CC[C@H]2CC(=O)[C@H](Cc3ccc(OC)cc3)[C@H]3CCC[C@@H]1[C@H]23\nTarget: P41143, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0633"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4257967", "compound_smiles": "CCOC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1", "compound_inchikey": "RCBJVJJWVHGECT-UHFFFAOYSA-N", "target_uniprot": "P68871", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4257967\nSMILES: CCOC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1\nTarget: P68871, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0634"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "NVPiso", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", "compound_inchikey": "MWKSRKSEWLRPBL-UHFFFAOYSA-N", "target_uniprot": "P08574", "activity_type": "Kd", "activity_value_nm": 29.28, "pchembl_value": 7.53, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NVPiso\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12\nTarget: P08574, protein\nActivity: Kd = 29.3 nM (pChEMBL 7.53)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0635"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID24814175", "compound_smiles": "COc1ccc(CNc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1", "compound_inchikey": "LFGXDIMWLNGKAW-UHFFFAOYSA-N", "target_uniprot": "P34949", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2009, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24814175\nSMILES: COc1ccc(CNc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1\nTarget: P34949, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0636"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", "compound_inchikey": "ZCCPLJOKGAACRT-UHFFFAOYSA-N", "target_uniprot": "P05023", "activity_type": "Kd", "activity_value_nm": 6.82, "pchembl_value": 8.17, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C\nTarget: P05023, protein\nActivity: Kd = 6.8 nM (pChEMBL 8.17)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0637"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24836386", "compound_smiles": "COc1ccc(O)c(/C=N/NC(=S)Nc2cccnc2)c1", "compound_inchikey": "NYWJPDOBBYTDTL-LZYBPNLTSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24836386\nSMILES: COc1ccc(O)c(/C=N/NC(=S)Nc2cccnc2)c1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0638"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruxolitinib phosphate", "compound_smiles": "N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O", "compound_inchikey": "JFMWPOCYMYGEDM-UHFFFAOYSA-N", "target_uniprot": "P42345", "target_gene": "MTOR", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruxolitinib phosphate\nSMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O\nTarget: MTOR (P42345), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0639"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "CLOMIPRAMINE", "compound_smiles": "CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21", "compound_inchikey": "GDLIGKIOYRNHDA-UHFFFAOYSA-N", "target_uniprot": "P35557", "target_gene": null, "target_family": null, "num_active_targets": 19, "num_inactive_targets": 1, "active_context": "Active against 19 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: CLOMIPRAMINE\nSMILES: CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21\nTarget: P35557, protein\nContext: Active against 19 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0640"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "3-(5-((2-nicotinoylhydrazono)methyl)furan-2-yl)benzoic acid", "compound_smiles": "O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c1", "compound_inchikey": "OGLMZOJADQEBTA-RGVLZGJSSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(5-((2-nicotinoylhydrazono)methyl)furan-2-yl)benzoic acid\nSMILES: O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0641"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905554", "compound_smiles": "CCCCNc1ccc2c3c(cccc13)C(=O)N(CCNCCO)C2=O", "compound_inchikey": "ZFMQMTAMXRLLHN-UHFFFAOYSA-N", "target_uniprot": "Q9BZL6", "target_gene": "PRKD2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905554\nSMILES: CCCCNc1ccc2c3c(cccc13)C(=O)N(CCNCCO)C2=O\nTarget: PRKD2 (Q9BZL6), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0642"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "3-(9-Cyclopropyl-N-hydroxynonanamido)propanoic Acid", "compound_smiles": "O=C(O)CCN(O)C(=O)CCCCCCCCC1CC1", "compound_inchikey": "NEHSERYKENINRH-UHFFFAOYSA-N", "target_uniprot": "Q6ZMT4", "activity_type": "IC50", "activity_value_nm": 200.0, "pchembl_value": 6.7, "publication_year": 2013, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-(9-Cyclopropyl-N-hydroxynonanamido)propanoic Acid\nSMILES: O=C(O)CCN(O)C(=O)CCCCCCCCC1CC1\nTarget: Q6ZMT4, protein\nActivity: IC50 = 200.0 nM (pChEMBL 6.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0643"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-(4-fluorophenyl)-5-((1-methyl-1H-pyrazol-3-yl)methoxy)picolinamide", "compound_smiles": "Cn1ccc(COc2cnc(C(N)=O)cc2-c2ccc(F)cc2)n1", "compound_inchikey": "SSSNPJKQBYVHBV-UHFFFAOYSA-N", "target_uniprot": "Q14832", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(4-fluorophenyl)-5-((1-methyl-1H-pyrazol-3-yl)methoxy)picolinamide\nSMILES: Cn1ccc(COc2cnc(C(N)=O)cc2-c2ccc(F)cc2)n1\nTarget: Q14832, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0644"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "MEPHENYTOIN", "compound_smiles": "CCC1(c2ccccc2)NC(=O)N(C)C1=O", "compound_inchikey": "GMHKMTDVRCWUDX-UHFFFAOYSA-N", "target_uniprot": "P51151", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: MEPHENYTOIN\nSMILES: CCC1(c2ccccc2)NC(=O)N(C)C1=O\nTarget: P51151, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0645"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "KW-2449", "compound_smiles": "O=C(c1ccc(C=Cc2n[nH]c3ccccc23)cc1)N1CCNCC1", "compound_inchikey": "YYLKKYCXAOBSRM-UHFFFAOYSA-N", "target_uniprot": "Q9UQ88", "target_gene": "CDC2L2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: KW-2449\nSMILES: O=C(c1ccc(C=Cc2n[nH]c3ccccc23)cc1)N1CCNCC1\nTarget: CDC2L2 (Q9UQ88), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0646"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(Cyclopropylsulfonyl)-4a-hydroxy-9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylacrylamide", "compound_smiles": "COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)C2CC2)CC[C@]314", "compound_inchikey": "BIHASDXMXBNXJC-QCYCTRBGSA-N", "target_uniprot": "O43613", "activity_type": "Ki", "activity_value_nm": 12.1, "pchembl_value": 7.92, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (E)-N-[(4R,4aS,7R,7aR,12bS)-3-(Cyclopropylsulfonyl)-4a-hydroxy-9-methoxy-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylacrylamide\nSMILES: COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)C2CC2)CC[C@]314\nTarget: O43613, protein\nActivity: Ki = 12.1 nM (pChEMBL 7.92)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0647"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "DAIDZEIN", "compound_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12", "compound_inchikey": "ZQSIJRDFPHDXIC-UHFFFAOYSA-N", "target_uniprot": "P15121", "target_gene": null, "target_family": null, "num_active_targets": 5, "num_inactive_targets": 3, "active_context": "Active against 5 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: DAIDZEIN\nSMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12\nTarget: P15121, protein\nContext: Active against 5 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0648"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID103904649", "compound_smiles": "CCn1c(C)c(-c2ccnc(Nc3cccc(OC)c3)n2)sc1=O", "compound_inchikey": "NLUPJKQOKWBWFC-UHFFFAOYSA-N", "target_uniprot": "Q9BWU1", "target_gene": "CDK11", "target_family": "kinase", "num_active_targets": 69, "num_inactive_targets": 1, "active_context": "Known active against: FRK, SLK, FES", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103904649\nSMILES: CCn1c(C)c(-c2ccnc(Nc3cccc(OC)c3)n2)sc1=O\nTarget: CDK11 (Q9BWU1), kinase\nContext: Known active against: FRK, SLK, FES\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0649"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "7-Fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-{[(1S)-1-(1-methyl-1H-pyrazol-3-yl)ethyl]amino}-3-quinolinecarboxamide", "compound_smiles": "COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)c(F)n1", "compound_inchikey": "PGGHAVFPFPAMEW-LBPRGKRZSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 7-Fluoro-6-[2-fluoro-6-(methoxymethyl)-3-pyridinyl]-4-{[(1S)-1-(1-methyl-1H-pyrazol-3-yl)ethyl]amino}-3-quinolinecarboxamide\nSMILES: COCc1ccc(-c2cc3c(N[C@@H](C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)c(F)n1\nTarget: Q12809, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0650"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(S)-N1-(3-(pyridin-4-yl)-2,6-naphthyridin-1-yl)propane-1,2-diamine", "compound_smiles": "C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12", "compound_inchikey": "YUJAAMQBNNAQRP-NSHDSACASA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_active_targets": 6, "num_inactive_targets": 1, "active_context": "Known active against: PRKCD, PRKCH", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-N1-(3-(pyridin-4-yl)-2,6-naphthyridin-1-yl)propane-1,2-diamine\nSMILES: C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12\nTarget: Q12809, protein\nContext: Known active against: PRKCD, PRKCH\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0651"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "5-(3,4-dichlorobenzyl)-4-oxo-1-(piperidin-4-yl)-N-(pyridin-4-yl)-4,5-dihydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide", "compound_smiles": "O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12", "compound_inchikey": "BMOUOZDRMBLNSI-UHFFFAOYSA-N", "target_uniprot": "Q16658", "activity_type": "Kd", "activity_value_nm": 50.0, "pchembl_value": 7.3, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 5-(3,4-dichlorobenzyl)-4-oxo-1-(piperidin-4-yl)-N-(pyridin-4-yl)-4,5-dihydro-1H-pyrazolo[4,3-c]pyridine-7-carboxamide\nSMILES: O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12\nTarget: Q16658, protein\nActivity: Kd = 50.0 nM (pChEMBL 7.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0652"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "OLANZAPINE", "compound_smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1", "compound_inchikey": "KVWDHTXUZHCGIO-UHFFFAOYSA-N", "target_uniprot": "Q9HC29", "target_gene": null, "target_family": null, "num_active_targets": 23, "num_inactive_targets": 3, "active_context": "Active against 23 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: OLANZAPINE\nSMILES: Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1\nTarget: Q9HC29, protein\nContext: Active against 23 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0653"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "5-(9-(3-(3,5-difluorophenylthio)propyl)-2,3,4,9-tetrahydro-1H-carbazol-6-yl)-3-methyl-1,2,4-oxadiazole", "compound_smiles": "Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2)n1", "compound_inchikey": "GZGZYDZBSNEDTO-UHFFFAOYSA-N", "target_uniprot": "Q8WTV0", "activity_type": "IC50", "activity_value_nm": 1.5, "pchembl_value": 8.82, "publication_year": 2012, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 5-(9-(3-(3,5-difluorophenylthio)propyl)-2,3,4,9-tetrahydro-1H-carbazol-6-yl)-3-methyl-1,2,4-oxadiazole\nSMILES: Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2)n1\nTarget: Q8WTV0, protein\nActivity: IC50 = 1.5 nM (pChEMBL 8.82)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0654"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "NVPiso", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", "compound_inchikey": "MWKSRKSEWLRPBL-UHFFFAOYSA-N", "target_uniprot": "Q9Y6D6", "activity_type": "Kd", "activity_value_nm": 515.67, "pchembl_value": 6.29, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NVPiso\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12\nTarget: Q9Y6D6, protein\nActivity: Kd = 515.7 nM (pChEMBL 6.29)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0655"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(2-(phenylamino)-1,4-phenylene)bis((4-(pyrrolidin-1-yl)piperidin-1-yl)methanone)", "compound_smiles": "O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1", "compound_inchikey": "PQOOIERVZAXHBP-UHFFFAOYSA-N", "target_uniprot": "Q9BUL5", "target_gene": null, "target_family": null, "num_active_targets": 6, "num_inactive_targets": 1, "active_context": "Active against 6 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (2-(phenylamino)-1,4-phenylene)bis((4-(pyrrolidin-1-yl)piperidin-1-yl)methanone)\nSMILES: O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1\nTarget: Q9BUL5, protein\nContext: Active against 6 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0656"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "3-methyl-2-[6-(3-pyridylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol", "compound_smiles": "Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(Nc2cccnc2)nn1", "compound_inchikey": "XVSWTKVMBWTRFL-UHFFFAOYSA-N", "target_uniprot": "P01584", "activity_type": "IC50", "activity_value_nm": 93.6, "pchembl_value": 7.03, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-methyl-2-[6-(3-pyridylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol\nSMILES: Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(Nc2cccnc2)nn1\nTarget: P01584, protein\nActivity: IC50 = 93.6 nM (pChEMBL 7.03)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0657"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-{5-methyl-3-[(6-{1H- pyrrolo[3,2-b]pyridin-6- yl}imidazo[1,2- a]pyridin-8-yl)amino]- 1H-pyrazol-1-yl}ethan- 1-ol::US10842803, Structure TABLE 1.41", "compound_smiles": "Cc1cc(Nc2cc(-c3cnc4cc[nH]c4c3)cn3ccnc23)nn1CCO", "compound_inchikey": "QWHKXQBDXJJCHD-UHFFFAOYSA-N", "target_uniprot": "P43405", "target_gene": "SYK", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 54 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3", "pchembl_value": 4.268803120088515, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-{5-methyl-3-[(6-{1H- pyrrolo[3,2-b]pyridin-6- yl}imidazo[1,2- a]pyridin-8-yl)amino]- 1H-pyrazol-1-yl}ethan- 1-ol::US10842803, Structure TABLE 1.41\nSMILES: Cc1cc(Nc2cc(-c3cnc4cc[nH]c4c3)cn3ccnc23)nn1CCO\nTarget: SYK (P43405), kinase\nResult: Best measurement: 54 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0658"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID3715053", "compound_smiles": "O=C(Nc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(F)C1O)c1ccccc1", "compound_inchikey": "GWEDRNOEFWYKJH-UHFFFAOYSA-N", "target_uniprot": "P54132", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID3715053\nSMILES: O=C(Nc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(F)C1O)c1ccccc1\nTarget: P54132, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0659"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "US9181266, 4", "compound_smiles": "C[C@H](c1ccccc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1", "compound_inchikey": "OMOFVXXXQGHNIN-HXUWFJFHSA-N", "target_uniprot": "P09874", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US9181266, 4\nSMILES: C[C@H](c1ccccc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)C(=O)CN1CCC(C(=O)c2ccc(F)cc2)CC1\nTarget: P09874, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0660"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17512208", "compound_smiles": "O=C(CSc1nc2ccccc2s1)N/N=C/c1ccco1", "compound_inchikey": "NDDBMCLOJKONSH-OVCLIPMQSA-N", "target_uniprot": "P15428", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17512208\nSMILES: O=C(CSc1nc2ccccc2s1)N/N=C/c1ccco1\nTarget: P15428, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0661"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "N-(Phenazin-2-yl)acetamide", "compound_smiles": "CC(=O)Nc1ccc2nc3ccccc3nc2c1", "compound_inchikey": "WWKXQHLLOBUTGE-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(Phenazin-2-yl)acetamide\nSMILES: CC(=O)Nc1ccc2nc3ccccc3nc2c1\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0662"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "NA", "compound_smiles": "CCCC1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(-c3ccccc3)cc1)C(=O)N2", "compound_inchikey": "LRHBPVVPFQMQPP-GZBZYHQTSA-N", "target_uniprot": "P24158", "activity_type": "Ki", "activity_value_nm": 6.1, "pchembl_value": 8.21, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NA\nSMILES: CCCC1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(-c3ccccc3)cc1)C(=O)N2\nTarget: P24158, protein\nActivity: Ki = 6.1 nM (pChEMBL 8.21)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0663"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24830814", "compound_smiles": "Cc1cccc(C)c1OCc1nnc(S)n1N", "compound_inchikey": "HNKHNHDGPWCQSO-UHFFFAOYSA-N", "target_uniprot": "Q13148", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24830814\nSMILES: Cc1cccc(C)c1OCc1nnc(S)n1N\nTarget: Q13148, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0664"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID51087814", "compound_smiles": "Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12", "compound_inchikey": "HNHABISMFGWJNY-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID51087814\nSMILES: Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0665"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "ARTEMISININ", "compound_smiles": "C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4", "compound_inchikey": "BLUAFEHZUWYNDE-NNWCWBAJSA-N", "target_uniprot": "Q96QE3", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 5, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: ARTEMISININ\nSMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4\nTarget: Q96QE3, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0666"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(+)-2-(3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N-methylacetamide", "compound_smiles": "CNC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O", "compound_inchikey": "LUDLSGUXLBEWMJ-UHFFFAOYSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (+)-2-(3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-N-methylacetamide\nSMILES: CNC(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O\nTarget: P08684, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0667"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4257175", "compound_smiles": "O=C(COc1ccccc1)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1", "compound_inchikey": "SSRPJSVUUOMJAA-UHFFFAOYSA-N", "target_uniprot": "P54132", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4257175\nSMILES: O=C(COc1ccccc1)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1\nTarget: P54132, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0668"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Amino-(4-phosphono-phenyl)-acetic acid", "compound_smiles": "NC(C(=O)O)c1ccc(P(=O)(O)O)cc1", "compound_inchikey": "JRQRKFDFHAPMGQ-UHFFFAOYSA-N", "target_uniprot": "Q14831", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.2", "pchembl_value": 4.172586449211453, "publication_year": 2000, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Amino-(4-phosphono-phenyl)-acetic acid\nSMILES: NC(C(=O)O)c1ccc(P(=O)(O)O)cc1\nTarget: Q14831, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.2\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0669"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "627908-92-3", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1", "compound_inchikey": "CTNPALGJUAXMMC-UHFFFAOYSA-N", "target_uniprot": "P27361", "target_gene": "ERK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 627908-92-3\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1\nTarget: ERK1 (P27361), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0670"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-((1R,6R)-6-amino-2,2-difluorocyclohexyl)-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide", "compound_smiles": "Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12", "compound_inchikey": "NGFGTMFVWSDFPS-UKRRQHHQSA-N", "target_uniprot": "Q9HC98", "target_gene": "NEK6", "target_family": "kinase", "num_active_targets": 25, "num_inactive_targets": 1, "active_context": "Known active against: FLT3, LRRK2, DYRK1A", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-((1R,6R)-6-amino-2,2-difluorocyclohexyl)-4-(6-chloropyrazolo[1,5-a]pyrimidin-3-yl)-5-methylthiophene-2-carboxamide\nSMILES: Cc1sc(C(=O)N[C@@H]2[C@H](N)CCCC2(F)F)cc1-c1cnn2cc(Cl)cnc12\nTarget: NEK6 (Q9HC98), kinase\nContext: Known active against: FLT3, LRRK2, DYRK1A\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0671"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Neratinib", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C", "compound_inchikey": "JWNPDZNEKVCWMY-UHFFFAOYSA-N", "target_uniprot": "P22694", "target_gene": "PKAC-beta", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Neratinib\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C\nTarget: PKAC-beta (P22694), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0672"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4255082", "compound_smiles": "COC(=O)c1cccc(NC(=O)CSc2nc[nH]n2)c1", "compound_inchikey": "GGLBDHZEAFGWRL-UHFFFAOYSA-N", "target_uniprot": "Q6W5P4", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4255082\nSMILES: COC(=O)c1cccc(NC(=O)CSc2nc[nH]n2)c1\nTarget: Q6W5P4, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0673"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-Cyclopropyl-3-(1-(2-fluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylbenzamide", "compound_smiles": "Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccccc3F)c2n(C)c1=O", "compound_inchikey": "GYWNOAVEKDTRBQ-UHFFFAOYSA-N", "target_uniprot": "P35968", "target_gene": "VEGFR2", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: p38-alpha", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-Cyclopropyl-3-(1-(2-fluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylbenzamide\nSMILES: Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccccc3F)c2n(C)c1=O\nTarget: VEGFR2 (P35968), kinase\nContext: Known active against: p38-alpha\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0674"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Sunitinib", "compound_smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C", "compound_inchikey": "WINHZLLDWRZWRT-UHFFFAOYSA-N", "target_uniprot": "Q9UQ88", "target_gene": "CDC2L2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Sunitinib\nSMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C\nTarget: CDC2L2 (Q9UQ88), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0675"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "N-(4-(acridin-9-ylamino)phenyl)acetamide", "compound_smiles": "CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1", "compound_inchikey": "OSHKKYSYOUUOFF-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(4-(acridin-9-ylamino)phenyl)acetamide\nSMILES: CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0676"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "trans-5-(methylsulfonyl)-2-((3aR,6aS)-5-(2-(trifluoromethyl)phenyl)octahydrocyclopenta[c]pyrrole-2-carboxamido)benzoic acid", "compound_smiles": "CS(=O)(=O)c1ccc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1", "compound_inchikey": "QTEQNMQSANNRQL-QKDCVEJESA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.378375354801049, "publication_year": 2014, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: trans-5-(methylsulfonyl)-2-((3aR,6aS)-5-(2-(trifluoromethyl)phenyl)octahydrocyclopenta[c]pyrrole-2-carboxamido)benzoic acid\nSMILES: CS(=O)(=O)c1ccc(NC(=O)N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)c(C(=O)O)c1\nTarget: P08684, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0677"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14730606", "compound_smiles": "Cc1ccc(CO/N=C\\Cc2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1", "compound_inchikey": "CPFSCJOSSXSTPW-FEDGQQDLSA-N", "target_uniprot": "Q13148", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14730606\nSMILES: Cc1ccc(CO/N=C\\Cc2snc(Sc3ncc(C(F)(F)F)cc3Cl)c2C#N)cc1\nTarget: Q13148, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0678"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "SALICYLADEHYDE", "compound_smiles": "O=Cc1ccccc1O", "compound_inchikey": "SMQUZDBALVYZAC-UHFFFAOYSA-N", "target_uniprot": "Q9UPN9", "activity_type": "IC50", "activity_value_nm": 299.4, "pchembl_value": 6.52, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SALICYLADEHYDE\nSMILES: O=Cc1ccccc1O\nTarget: Q9UPN9, protein\nActivity: IC50 = 299.4 nM (pChEMBL 6.52)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0679"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "N-(1-((2S)-1-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-ylamino)-1-oxopropan-2-yl)-2,5-dioxoimidazolidin-4-yl)-2-naphthamide", "compound_smiles": "C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1C(=O)NC(NC(=O)c2ccc3ccccc3c2)C1=O", "compound_inchikey": "KVNKYJTXSXLARB-FRIRDQMKSA-N", "target_uniprot": "P29466", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(1-((2S)-1-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-ylamino)-1-oxopropan-2-yl)-2,5-dioxoimidazolidin-4-yl)-2-naphthamide\nSMILES: C[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1C(=O)NC(NC(=O)c2ccc3ccccc3c2)C1=O\nTarget: P29466, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0680"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruboxistaurin", "compound_smiles": "CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1", "compound_inchikey": "ZCBUQCWBWNUWSU-UHFFFAOYSA-N", "target_uniprot": "Q7KZI7", "target_gene": "MARK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruboxistaurin\nSMILES: CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1\nTarget: MARK2 (Q7KZI7), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0681"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "ASTEMIZOLE", "compound_smiles": "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1", "compound_inchikey": "GXDALQBWZGODGZ-UHFFFAOYSA-N", "target_uniprot": "P61088", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 20 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.7", "pchembl_value": 4.698970004336019, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: ASTEMIZOLE\nSMILES: COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1\nTarget: P61088, protein\nResult: Best measurement: 20 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.7\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0682"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-(3-Chloro-1H-indol-2-yl)-7-(propan-2- yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine::US10844067, Example 14::US11661423, Example 14", "compound_smiles": "CC(C)c1cc(-c2[nH]c3ccccc3c2Cl)c2c(N)ncnn12", "compound_inchikey": "BZZYKNREKNVDOU-UHFFFAOYSA-N", "target_uniprot": "P35968", "target_gene": "VEGFR2", "target_family": "kinase", "num_assays": 3, "num_sources": 3, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.5", "pchembl_value": 4.522878745280337, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-(3-Chloro-1H-indol-2-yl)-7-(propan-2- yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine::US10844067, Example 14::US11661423, Example 14\nSMILES: CC(C)c1cc(-c2[nH]c3ccccc3c2Cl)c2c(N)ncnn12\nTarget: VEGFR2 (P35968), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.5\nEvidence: 3 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0683"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Tofacitinib", "compound_smiles": "CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12", "compound_inchikey": "UJLAWZDWDVHWOW-UHFFFAOYSA-N", "target_uniprot": "Q9H422", "target_gene": "HIPK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Tofacitinib\nSMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12\nTarget: HIPK3 (Q9H422), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0684"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "OLAPARIB", "compound_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1", "compound_inchikey": "FDLYAMZZIXQODN-UHFFFAOYSA-N", "target_uniprot": "Q2NL67", "activity_type": "IC50", "activity_value_nm": 120.0, "pchembl_value": 6.92, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: OLAPARIB\nSMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1\nTarget: Q2NL67, protein\nActivity: IC50 = 120.0 nM (pChEMBL 6.92)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0685"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]pyridin-7-ylphenyl)butanamide trifluoroacetate", "compound_smiles": "CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F", "compound_inchikey": "ZUZNZDKUXDXCHY-QEXYDYNRSA-N", "target_uniprot": "Q6V1X1", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-(4-[1,2,4]triazolo[1,5-a]pyridin-7-ylphenyl)butanamide trifluoroacetate\nSMILES: CN(C)C(=O)[C@@H](c1ccc(-c2ccn3ncnc3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F\nTarget: Q6V1X1, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0686"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "GDC-0879", "compound_smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "compound_inchikey": "DEZZLWQELQORIU-UHFFFAOYSA-N", "target_uniprot": "Q06187", "target_gene": "BTK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: GDC-0879\nSMILES: OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1\nTarget: BTK (Q06187), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0687"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "1-(5-(6-(2,6-dichloro-4-methoxyphenyl)-2-(pyrazin-2-yl)pyrimidin-4-yl)thiazol-2-yl)-3-methylurea", "compound_smiles": "CNC(=O)Nc1ncc(-c2cc(-c3c(Cl)cc(OC)cc3Cl)nc(-c3cnccn3)n2)s1", "compound_inchikey": "VCVUTSJXFBAJEE-UHFFFAOYSA-N", "target_uniprot": "P53667", "activity_type": "IC50", "activity_value_nm": 32.0, "pchembl_value": 7.5, "publication_year": 2012, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "LIMK1", "target_family": "kinase", "context_text": "Compound: 1-(5-(6-(2,6-dichloro-4-methoxyphenyl)-2-(pyrazin-2-yl)pyrimidin-4-yl)thiazol-2-yl)-3-methylurea\nSMILES: CNC(=O)Nc1ncc(-c2cc(-c3c(Cl)cc(OC)cc3Cl)nc(-c3cnccn3)n2)s1\nTarget: LIMK1 (P53667), kinase\nActivity: IC50 = 32.0 nM (pChEMBL 7.50)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0688"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "2-((4-(4-chlorophenyl)piperazin-1-yl)methyl)-1-methyl-1H-benzo[d]imidazole", "compound_smiles": "Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21", "compound_inchikey": "YKMSTUDOGGAEJH-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-((4-(4-chlorophenyl)piperazin-1-yl)methyl)-1-methyl-1H-benzo[d]imidazole\nSMILES: Cn1c(CN2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc21\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0689"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "STAUROSPORINE", "compound_smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4", "compound_inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-N", "target_uniprot": "Q8TAX0", "activity_type": "IC50", "activity_value_nm": 19.1, "pchembl_value": 7.72, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: STAUROSPORINE\nSMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4\nTarget: Q8TAX0, protein\nActivity: IC50 = 19.1 nM (pChEMBL 7.72)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0690"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(+)-JQ1", "compound_smiles": "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2", "compound_inchikey": "DNVXATUJJDPFDM-KRWDZBQOSA-N", "target_uniprot": "P36969", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Active against 3 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (+)-JQ1\nSMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2\nTarget: P36969, protein\nContext: Active against 3 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0691"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-((6-methoxy-3,8-dimethyl-1H-pyrazolo[3,4-b]quinolin-4-yl)methyl)-1,4-oxazepane", "compound_smiles": "COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1", "compound_inchikey": "IPHACPSYWWYGQN-UHFFFAOYSA-N", "target_uniprot": "Q13946", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-((6-methoxy-3,8-dimethyl-1H-pyrazolo[3,4-b]quinolin-4-yl)methyl)-1,4-oxazepane\nSMILES: COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1\nTarget: Q13946, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0692"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "4-(2-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)ethyl)-N-(2-aminophenyl)benzamide", "compound_smiles": "Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1", "compound_inchikey": "DZRIVOQHNGLBGP-UHFFFAOYSA-N", "target_uniprot": "Q9BY41", "target_gene": null, "target_family": null, "num_active_targets": 7, "num_inactive_targets": 1, "active_context": "Active against 7 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(2-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)ethyl)-N-(2-aminophenyl)benzamide\nSMILES: Nc1ccccc1NC(=O)c1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1\nTarget: Q9BY41, protein\nContext: Active against 7 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0693"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22402845", "compound_smiles": "O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NC1CCS(=O)(=O)C1", "compound_inchikey": "AMNUJKRUNJBERI-UHFFFAOYSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22402845\nSMILES: O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NC1CCS(=O)(=O)C1\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0694"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "Nulceoside 5`-polyphosphate analogue", "compound_smiles": "O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O", "compound_inchikey": "WNBYTJKDDLUPCV-KQYNXXCUSA-N", "target_uniprot": "P51575", "activity_type": "IC50", "activity_value_nm": 3.548, "pchembl_value": 8.45, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: Nulceoside 5`-polyphosphate analogue\nSMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O\nTarget: P51575, protein\nActivity: IC50 = 3.5 nM (pChEMBL 8.45)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0695"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Tofacitinib", "compound_smiles": "CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12", "compound_inchikey": "UJLAWZDWDVHWOW-UHFFFAOYSA-N", "target_uniprot": "Q8IW41", "target_gene": "MAPKAPK5", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Tofacitinib\nSMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12\nTarget: MAPKAPK5 (Q8IW41), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0696"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "N,N-HEXAMETHYLENEAMILORIDE", "compound_smiles": "N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N", "compound_inchikey": "RQQJJXVETXFINY-UHFFFAOYSA-N", "target_uniprot": "P19634", "activity_type": "IC50", "activity_value_nm": 0.19, "pchembl_value": 9.72, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N,N-HEXAMETHYLENEAMILORIDE\nSMILES: N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N\nTarget: P19634, protein\nActivity: IC50 = 0.2 nM (pChEMBL 9.72)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0697"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(5-amino-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)(4-chlorophenyl)methanone", "compound_smiles": "Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1", "compound_inchikey": "ZAFULIRXGRRKIP-UHFFFAOYSA-N", "target_uniprot": "P27695", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 4, "active_context": "Active against 3 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (5-amino-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)(4-chlorophenyl)methanone\nSMILES: Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1\nTarget: P27695, protein\nContext: Active against 3 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0698"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(2-Aminophenyl)-7-(4-(4-(3,4,5-trimethoxybenzoyl)-thiazol-2-yl)phenoxy)heptanamide", "compound_smiles": "COc1cc(C(=O)c2csc(-c3ccc(OCCCCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC", "compound_inchikey": "UUOFTHKMGQZTCU-UHFFFAOYSA-N", "target_uniprot": "Q9UBN7", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(2-Aminophenyl)-7-(4-(4-(3,4,5-trimethoxybenzoyl)-thiazol-2-yl)phenoxy)heptanamide\nSMILES: COc1cc(C(=O)c2csc(-c3ccc(OCCCCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC\nTarget: Q9UBN7, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0699"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-({6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-fluoro-3-methoxyphenyl}methyl)-1-[(2- ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-3-(methoxymethyl)pyrazole-4- carboxamide::US11613527, Example 26", "compound_smiles": "CCN1CCc2ccc(Cn3cc(C(=O)NCc4c(-n5cnc(C(F)F)n5)ccc(OC)c4F)c(COC)n3)cc2C1", "compound_inchikey": "PBYLBJBIIHFKDS-UHFFFAOYSA-N", "target_uniprot": "P03951", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 40 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.4", "pchembl_value": 4.3979400086720375, "publication_year": 2023, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-({6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-fluoro-3-methoxyphenyl}methyl)-1-[(2- ethyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]-3-(methoxymethyl)pyrazole-4- carboxamide::US11613527, Example 26\nSMILES: CCN1CCc2ccc(Cn3cc(C(=O)NCc4c(-n5cnc(C(F)F)n5)ccc(OC)c4F)c(COC)n3)cc2C1\nTarget: P03951, protein\nResult: Best measurement: 40 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.4\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0700"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4255025", "compound_smiles": "CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N", "compound_inchikey": "XRWMYQLURQHNCL-UHFFFAOYSA-N", "target_uniprot": "Q16637", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4255025\nSMILES: CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N\nTarget: Q16637, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0701"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "2-methyl-N-(2-((4-(4-methyl-1-piperazinyl)phenyl)amino)-5-pyrimidinyl)-5-((phenylcarbonyl)amino)benzamide", "compound_smiles": "Cc1ccc(NC(=O)c2ccccc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1", "compound_inchikey": "ANLGZXDPMDHZMP-UHFFFAOYSA-N", "target_uniprot": "P06239", "activity_type": "IC50", "activity_value_nm": 5.0, "pchembl_value": 8.3, "publication_year": 2008, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "LCK", "target_family": "kinase", "context_text": "Compound: 2-methyl-N-(2-((4-(4-methyl-1-piperazinyl)phenyl)amino)-5-pyrimidinyl)-5-((phenylcarbonyl)amino)benzamide\nSMILES: Cc1ccc(NC(=O)c2ccccc2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1\nTarget: LCK (P06239), kinase\nActivity: IC50 = 5.0 nM (pChEMBL 8.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0702"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "4-methyl-6-((3-(methylsulfonyl)phenoxy)methyl)-2-(pyridin-2-yl)pyrimidine", "compound_smiles": "Cc1cc(COc2cccc(S(C)(=O)=O)c2)nc(-c2ccccn2)n1", "compound_inchikey": "JEQCWLDWOMUSLS-UHFFFAOYSA-N", "target_uniprot": "O14842", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": 2015, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-methyl-6-((3-(methylsulfonyl)phenoxy)methyl)-2-(pyridin-2-yl)pyrimidine\nSMILES: Cc1cc(COc2cccc(S(C)(=O)=O)c2)nc(-c2ccccn2)n1\nTarget: O14842, protein\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0703"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-((3-amino-4-sulfamoylphenyl)selanyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate", "compound_smiles": "CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O", "compound_inchikey": "IMICQPBFCNDVPC-PKOFMYQESA-N", "target_uniprot": "P22748", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-((3-amino-4-sulfamoylphenyl)selanyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate\nSMILES: CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)c(N)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O\nTarget: P22748, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0704"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14726252", "compound_smiles": "Cc1cccnc1-n1c(C)nc2ccccc2c1=O", "compound_inchikey": "LZORTVCIUAAACZ-UHFFFAOYSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14726252\nSMILES: Cc1cccnc1-n1c(C)nc2ccccc2c1=O\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0705"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "METHYLNALTREXONE", "compound_smiles": "C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5", "compound_inchikey": "JVLBPIPGETUEET-GAAHOAFPSA-O", "target_uniprot": "P41143", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2022, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: METHYLNALTREXONE\nSMILES: C[N+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5\nTarget: P41143, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0706"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID3713012", "compound_smiles": "COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nnc(-c3cccnc3)s2)cc1", "compound_inchikey": "PFMPCZHIFGMHGH-UHFFFAOYSA-N", "target_uniprot": "P63279", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID3713012\nSMILES: COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nnc(-c3cccnc3)s2)cc1\nTarget: P63279, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0707"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-(cyclopentylamino)-2-(2-methoxybenzylamino)-N-(3-(2-oxopyrrolidin-1-yl)propyl)pyrimidine-5-carboxamide", "compound_smiles": "COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1", "compound_inchikey": "ZXZLVQGNVOKCAS-UHFFFAOYSA-N", "target_uniprot": "P12931", "target_gene": "SRC", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Known active against: TYRO3", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(cyclopentylamino)-2-(2-methoxybenzylamino)-N-(3-(2-oxopyrrolidin-1-yl)propyl)pyrimidine-5-carboxamide\nSMILES: COc1ccccc1CNc1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1\nTarget: SRC (P12931), kinase\nContext: Known active against: TYRO3\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0708"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID87225724", "compound_smiles": "COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5ccccc5n34)n2)cc1", "compound_inchikey": "VTIQOPXBRQFVHQ-UHFFFAOYSA-N", "target_uniprot": "Q9HC97", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID87225724\nSMILES: COc1ccc(-c2csc(NC(=O)CSc3nnc4c(C)cc5ccccc5n34)n2)cc1\nTarget: Q9HC97, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0709"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "2-(1-amino-3-(benzyloxy)propyl)-6-(1-methyl-1H-pyrazol-4-yl)quinazolin-4(3H)-one", "compound_smiles": "Cn1cc(-c2ccc3nc(C(N)CCOCc4ccccc4)[nH]c(=O)c3c2)cn1", "compound_inchikey": "PNNZQIZIFWBSKE-UHFFFAOYSA-N", "target_uniprot": "O43194", "activity_type": "EC50", "activity_value_nm": 641.0, "pchembl_value": 6.19, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2-(1-amino-3-(benzyloxy)propyl)-6-(1-methyl-1H-pyrazol-4-yl)quinazolin-4(3H)-one\nSMILES: Cn1cc(-c2ccc3nc(C(N)CCOCc4ccccc4)[nH]c(=O)c3c2)cn1\nTarget: O43194, protein\nActivity: EC50 = 641.0 nM (pChEMBL 6.19)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0710"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", "compound_inchikey": "ZCCPLJOKGAACRT-UHFFFAOYSA-N", "target_uniprot": "P13798", "activity_type": "Kd", "activity_value_nm": 23.59, "pchembl_value": 7.63, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C\nTarget: P13798, protein\nActivity: Kd = 23.6 nM (pChEMBL 7.63)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0711"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "PEPSTATIN", "compound_smiles": "CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C", "compound_inchikey": "FAXGPCHRFPCXOO-LXTPJMTPSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_active_targets": 4, "num_inactive_targets": 1, "active_context": "Active against 4 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: PEPSTATIN\nSMILES: CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C\nTarget: Q99700, protein\nContext: Active against 4 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0712"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "tert-Butyl 4-(6-((4-Methoxy-2-methylphenyl)amino)-3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate", "compound_smiles": "COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1", "compound_inchikey": "WIYTYGLDKRTSHX-UHFFFAOYSA-N", "target_uniprot": "P42345", "target_gene": "MTOR", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: PIK3CA", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: tert-Butyl 4-(6-((4-Methoxy-2-methylphenyl)amino)-3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]pyridin-1-yl)piperidine-1-carboxylate\nSMILES: COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1\nTarget: MTOR (P42345), kinase\nContext: Known active against: PIK3CA\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0713"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "tert-Butyl-6-(2-chloro-4-(dimethylcarbamoyl)phenylamino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate", "compound_smiles": "CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1", "compound_inchikey": "KYBALIQJYSWGLI-UHFFFAOYSA-N", "target_uniprot": "O14965", "target_gene": "AURKA", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: TTK", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: tert-Butyl-6-(2-chloro-4-(dimethylcarbamoyl)phenylamino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate\nSMILES: CN(C)C(=O)c1ccc(Nc2cc3c(cn2)cc(-c2cnn(C)c2)n3C(=O)OC(C)(C)C)c(Cl)c1\nTarget: AURKA (O14965), kinase\nContext: Known active against: TTK\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0714"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID850421", "compound_smiles": "CC(C)c1nnc(NC(=O)c2cccc(-n3cnnn3)c2)s1", "compound_inchikey": "HCKKQZFICZVXNM-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID850421\nSMILES: CC(C)c1nnc(NC(=O)c2cccc(-n3cnnn3)c2)s1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0715"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "US11584755, Example 154", "compound_smiles": "O=C(O)c1c(O)c(=O)n(Cc2cnn(CC(=O)N3CC[C@H](O)C3)c2)c2ccsc12", "compound_inchikey": "ONTPOPKYAMAJNE-NSHDSACASA-N", "target_uniprot": "P39748", "activity_type": "IC50", "activity_value_nm": 500.0, "pchembl_value": 6.3, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US11584755, Example 154\nSMILES: O=C(O)c1c(O)c(=O)n(Cc2cnn(CC(=O)N3CC[C@H](O)C3)c2)c2ccsc12\nTarget: P39748, protein\nActivity: IC50 = 500.0 nM (pChEMBL 6.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0716"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904768", "compound_smiles": "CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(CCN)nccn23)n1", "compound_inchikey": "UTMRCMCLMBDPNW-UHFFFAOYSA-N", "target_uniprot": "O15075", "target_gene": "DCAMKL1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904768\nSMILES: CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(CCN)nccn23)n1\nTarget: DCAMKL1 (O15075), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0717"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "SEROTONIN", "compound_smiles": "NCCc1c[nH]c2ccc(O)cc12", "compound_inchikey": "QZAYGJVTTNCVMB-UHFFFAOYSA-N", "target_uniprot": "P28566", "activity_type": "Ki", "activity_value_nm": 4.0, "pchembl_value": 8.4, "publication_year": 1990, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SEROTONIN\nSMILES: NCCc1c[nH]c2ccc(O)cc12\nTarget: P28566, protein\nActivity: Ki = 4.0 nM (pChEMBL 8.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0718"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(R)-2-(4-chloropyridin-2-yl)-N-(1-cyclohexylethyl)-5,6-dihydroxypyrimidine-4-carboxamide", "compound_smiles": "C[C@@H](NC(=O)c1nc(-c2cc(Cl)ccn2)nc(O)c1O)C1CCCCC1", "compound_inchikey": "TUYZTCVXZJVQSJ-SNVBAGLBSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.5", "pchembl_value": 4.522878745280337, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (R)-2-(4-chloropyridin-2-yl)-N-(1-cyclohexylethyl)-5,6-dihydroxypyrimidine-4-carboxamide\nSMILES: C[C@@H](NC(=O)c1nc(-c2cc(Cl)ccn2)nc(O)c1O)C1CCCCC1\nTarget: P10635, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.5\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0719"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14731771", "compound_smiles": "CSc1ccccc1NC(=O)c1cc(C2CC2)on1", "compound_inchikey": "NAAURHKJTVBGKK-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14731771\nSMILES: CSc1ccccc1NC(=O)c1cc(C2CC2)on1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0720"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(2-bromo-phenyl)-acetic acid 2,2-dioxo-2H-2lambda6-benzo[e][1,2]oxathiin-7-yl ester", "compound_smiles": "O=C(Cc1ccccc1Br)Oc1ccc2c(c1)OS(=O)(=O)C=C2", "compound_inchikey": "YYTIYHOTAWNLMX-UHFFFAOYSA-N", "target_uniprot": "O43570", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (2-bromo-phenyl)-acetic acid 2,2-dioxo-2H-2lambda6-benzo[e][1,2]oxathiin-7-yl ester\nSMILES: O=C(Cc1ccccc1Br)Oc1ccc2c(c1)OS(=O)(=O)C=C2\nTarget: O43570, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0721"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "BI 9627", "compound_smiles": "CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1", "compound_inchikey": "QMHRLXNEGYTSRV-UHFFFAOYSA-N", "target_uniprot": "Q9UBY0", "activity_type": "IC50", "activity_value_nm": 231.0, "pchembl_value": 6.64, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: BI 9627\nSMILES: CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1\nTarget: Q9UBY0, protein\nActivity: IC50 = 231.0 nM (pChEMBL 6.64)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0722"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "HYDROXYFASUDIL", "compound_smiles": "O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1", "compound_inchikey": "ZAVGJDAFCZAWSZ-UHFFFAOYSA-N", "target_uniprot": "Q32MK0", "target_gene": "MLCK", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: HYDROXYFASUDIL\nSMILES: O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1\nTarget: MLCK (Q32MK0), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0723"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US9481673, (S)-14", "compound_smiles": "CN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3ccc(OC)nc3)nc3cc(C)ccn23)c(C#Cc2ccc3c(ccc(=O)n3C)c2)n1", "compound_inchikey": "MUGPHODVYMCYLU-QFIPXVFZSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US9481673, (S)-14\nSMILES: CN[C@@H](C)C(=O)Nc1ccc(-c2c(-c3ccc(OC)nc3)nc3cc(C)ccn23)c(C#Cc2ccc3c(ccc(=O)n3C)c2)n1\nTarget: P10635, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0724"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(2-(2-(2-(3-(3-((2-(5,6-difluoroisoindolin-2-yl)-2-oxoethyl)amino)adamantan-1-yl)ureido)ethoxy)ethoxy)ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide", "compound_smiles": "O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2", "compound_inchikey": "WLDNKWUBLPJCPK-UHFFFAOYSA-N", "target_uniprot": "P48147", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 2, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(2-(2-(2-(3-(3-((2-(5,6-difluoroisoindolin-2-yl)-2-oxoethyl)amino)adamantan-1-yl)ureido)ethoxy)ethoxy)ethyl)-5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide\nSMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2\nTarget: P48147, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0725"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "C0088764", "compound_smiles": "COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2ncccc2c1", "compound_inchikey": "HKRNYOZJJMFDBV-UHFFFAOYSA-N", "target_uniprot": "P05067", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 7, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: C0088764\nSMILES: COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2ncccc2c1\nTarget: P05067, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0726"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "MOLIBRESIB", "compound_smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21", "compound_inchikey": "AAAQFGUYHFJNHI-SFHVURJKSA-N", "target_uniprot": "O15294", "activity_type": "Kd", "activity_value_nm": 223.0, "pchembl_value": 6.65, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: MOLIBRESIB\nSMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21\nTarget: O15294, protein\nActivity: Kd = 223.0 nM (pChEMBL 6.65)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0727"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-thia-8,11,14,17-eicosatetraenoic acid", "compound_smiles": "CC/C=C/C/C=C/C/C=C/C/C=C/CCSCCCC(=O)O", "compound_inchikey": "JUGSAWFPXQSLMJ-GFRMADBLSA-N", "target_uniprot": "P23219", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.1", "pchembl_value": 4.090757490560675, "publication_year": 2005, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-thia-8,11,14,17-eicosatetraenoic acid\nSMILES: CC/C=C/C/C=C/C/C=C/C/C=C/CCSCCCC(=O)O\nTarget: P23219, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.1\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0728"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "US11414431, Compound I-77", "compound_smiles": "CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@H](OC)C3)cnn12", "compound_inchikey": "AMMBLQMVCFYBFU-GJZGRUSLSA-N", "target_uniprot": "P23458", "target_gene": "JAK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US11414431, Compound I-77\nSMILES: CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@H]3CC[C@H](OC)C3)cnn12\nTarget: JAK1 (P23458), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0729"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "3-Methyl-5-(5-methyl-4-(4-(trifluoromethyl)benzyl)-4H-1,2,4-triazol-3-yl)-1H-indazole", "compound_smiles": "Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(C(F)(F)F)cc3)cc12", "compound_inchikey": "IXRCZLGBPPMVSP-UHFFFAOYSA-N", "target_uniprot": "Q9NRM7", "activity_type": "Kd", "activity_value_nm": 250.0, "pchembl_value": 6.6, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "LATS2", "target_family": "kinase", "context_text": "Compound: 3-Methyl-5-(5-methyl-4-(4-(trifluoromethyl)benzyl)-4H-1,2,4-triazol-3-yl)-1H-indazole\nSMILES: Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(C(F)(F)F)cc3)cc12\nTarget: LATS2 (Q9NRM7), kinase\nActivity: Kd = 250.0 nM (pChEMBL 6.60)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0730"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-[1-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid", "compound_smiles": "C=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C", "compound_inchikey": "SPARUJQOIBYQHO-UHFFFAOYSA-N", "target_uniprot": "P28702", "activity_type": "EC50", "activity_value_nm": 39.0, "pchembl_value": 7.41, "publication_year": 1995, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-[1-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid\nSMILES: C=C(c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C\nTarget: P28702, protein\nActivity: EC50 = 39.0 nM (pChEMBL 7.41)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0731"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID859450", "compound_smiles": "Clc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2", "compound_inchikey": "FZQYLHARHNRWSR-UHFFFAOYSA-N", "target_uniprot": "Q99714", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID859450\nSMILES: Clc1ccc2c(c1)CNc1c(ncnc1N1CCOCC1)O2\nTarget: Q99714, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0732"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "4-(2-(2-methoxyphenylamino)pyrimidin-4-yl)benzamide", "compound_smiles": "COc1ccccc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1", "compound_inchikey": "DLBMFLKYVCPNBQ-UHFFFAOYSA-N", "target_uniprot": "P48736", "target_gene": "PIK3CG", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-(2-(2-methoxyphenylamino)pyrimidin-4-yl)benzamide\nSMILES: COc1ccccc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1\nTarget: PIK3CG (P48736), kinase\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0733"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "N-((S)-1-(((5S,8S)-5-(4-guanidinobenzyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino)-1-oxo-3-phenylpropan-2-yl)decanamide", "compound_smiles": "CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(NC(=N)N)cc2)NC1=O", "compound_inchikey": "JWRMFNBMGCPGRS-CKWFMCAISA-N", "target_uniprot": "P49721", "activity_type": "Ki", "activity_value_nm": 35.9, "pchembl_value": 7.45, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-((S)-1-(((5S,8S)-5-(4-guanidinobenzyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)amino)-1-oxo-3-phenylpropan-2-yl)decanamide\nSMILES: CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(NC(=N)N)cc2)NC1=O\nTarget: P49721, protein\nActivity: Ki = 35.9 nM (pChEMBL 7.45)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0734"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "N-(2-chloro-3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(3-(pyrrolidin-1-yl)propyl)quinoxalin-6-amine hydrochloride", "compound_smiles": "COc1cc(OC)c(Cl)c(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl", "compound_inchikey": "XLRXSFITRKMMRS-UHFFFAOYSA-N", "target_uniprot": "P35968", "target_gene": "VEGFR2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(2-chloro-3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(3-(pyrrolidin-1-yl)propyl)quinoxalin-6-amine hydrochloride\nSMILES: COc1cc(OC)c(Cl)c(N(CCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl\nTarget: VEGFR2 (P35968), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0735"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24805910", "compound_smiles": "CSc1ccccc1N=C(S)Nc1ccc(S(N)(=O)=O)cc1", "compound_inchikey": "YINCUMWULRUESF-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24805910\nSMILES: CSc1ccccc1N=C(S)Nc1ccc(S(N)(=O)=O)cc1\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0736"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N1-(3,5-dimethoxyphenyl)-N1-(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)-N2-((trimethylsilyl)methyl)ethane-1,2-diamine hydrochloride", "compound_smiles": "COc1cc(OC)cc(N(CCNC[Si](C)(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl", "compound_inchikey": "JMKXJKVYUUVONH-UHFFFAOYSA-N", "target_uniprot": "P36888", "target_gene": "FLT3", "target_family": "kinase", "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Known active against: FGFR2, VEGFR2, FGFR4", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N1-(3,5-dimethoxyphenyl)-N1-(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)-N2-((trimethylsilyl)methyl)ethane-1,2-diamine hydrochloride\nSMILES: COc1cc(OC)cc(N(CCNC[Si](C)(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl\nTarget: FLT3 (P36888), kinase\nContext: Known active against: FGFR2, VEGFR2, FGFR4\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0737"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "547757-23-3", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl", "compound_inchikey": "MIDKPVLYXNLFGZ-UHFFFAOYSA-N", "target_uniprot": "Q9NWZ3", "target_gene": "IRAK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 547757-23-3\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl\nTarget: IRAK4 (Q9NWZ3), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0738"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "1-(4-chlorophenyl)-3-phenethylurea", "compound_smiles": "O=C(NCCc1ccccc1)Nc1ccc(Cl)cc1", "compound_inchikey": "WEAZROGNZZIRPL-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(4-chlorophenyl)-3-phenethylurea\nSMILES: O=C(NCCc1ccccc1)Nc1ccc(Cl)cc1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0739"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-(2'-((benzyl(methoxycarbonyl)amino)methyl)-6-methoxy-4'-(trifluoromethyl)biphenyl-3-yl)acetic acid", "compound_smiles": "COC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC", "compound_inchikey": "WGXIPXHUOIQNGL-UHFFFAOYSA-N", "target_uniprot": "P21731", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(2'-((benzyl(methoxycarbonyl)amino)methyl)-6-methoxy-4'-(trifluoromethyl)biphenyl-3-yl)acetic acid\nSMILES: COC(=O)N(Cc1ccccc1)Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC\nTarget: P21731, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0740"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(S)-1-((2-((4,4-bis(ethoxymethyl)cyclohexyl)oxy)benzyl)(methyl)amino)-3-(methylamino)propan-2-ol", "compound_smiles": "CCOCC1(COCC)CCC(Oc2ccccc2CN(C)C[C@@H](O)CNC)CC1", "compound_inchikey": "MOPCOJLFDMFKCS-NRFANRHFSA-N", "target_uniprot": "Q86X55", "activity_type": "IC50", "activity_value_nm": 9.0, "pchembl_value": 8.05, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-1-((2-((4,4-bis(ethoxymethyl)cyclohexyl)oxy)benzyl)(methyl)amino)-3-(methylamino)propan-2-ol\nSMILES: CCOCC1(COCC)CCC(Oc2ccccc2CN(C)C[C@@H](O)CNC)CC1\nTarget: Q86X55, protein\nActivity: IC50 = 9.0 nM (pChEMBL 8.05)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0741"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US8962630, 4", "compound_smiles": "CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNC(=O)C4)cn3)nc2n1C1CCCC1", "compound_inchikey": "YWCYLMFZLUINKJ-UHFFFAOYSA-N", "target_uniprot": "P24941", "target_gene": "CDK2", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 15 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.8", "pchembl_value": 4.823908740944319, "publication_year": 2015, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US8962630, 4\nSMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNC(=O)C4)cn3)nc2n1C1CCCC1\nTarget: CDK2 (P24941), kinase\nResult: Best measurement: 15 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.8\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0742"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-N-(1-(3-(4-chlorophenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide", "compound_smiles": "C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1", "compound_inchikey": "HVQPVIBEPUHUPH-GOSISDBHSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-N-(1-(3-(4-chlorophenyl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)ethyl)-N-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide\nSMILES: C[C@H](c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(F)c(C(F)(F)F)c1\nTarget: P08684, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0743"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-(3-phenyl-5-(pyridin-3-yl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid", "compound_smiles": "NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2-c2cccnc2)cc1", "compound_inchikey": "WNLCPKGSLCCXOI-UHFFFAOYSA-N", "target_uniprot": "P00338", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(3-phenyl-5-(pyridin-3-yl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid\nSMILES: NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2-c2cccnc2)cc1\nTarget: P00338, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0744"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "627908-92-3", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1", "compound_inchikey": "CTNPALGJUAXMMC-UHFFFAOYSA-N", "target_uniprot": "Q8NI60", "target_gene": "ADCK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 627908-92-3\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1\nTarget: ADCK3 (Q8NI60), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0745"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "1-(oxazol-2-yl)-7-phenylheptan-1-one", "compound_smiles": "O=C(CCCCCCc1ccccc1)c1ncco1", "compound_inchikey": "GWMQJJIAUUBGNE-UHFFFAOYSA-N", "target_uniprot": "Q9Y4D2", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-(oxazol-2-yl)-7-phenylheptan-1-one\nSMILES: O=C(CCCCCCc1ccccc1)c1ncco1\nTarget: Q9Y4D2, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0746"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Crizotinib", "compound_smiles": "CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", "compound_inchikey": "KTEIFNKAUNYNJU-UHFFFAOYSA-N", "target_uniprot": "Q96Q40", "target_gene": "PFTAIRE2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Crizotinib\nSMILES: CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl\nTarget: PFTAIRE2 (Q96Q40), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0747"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "(3-Fluoro-4-methylphenyl)(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amine", "compound_smiles": "Cc1cc(Nc2ccc(C)c(F)c2)n2ncnc2n1", "compound_inchikey": "ZTGNBWNHMITCPC-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (3-Fluoro-4-methylphenyl)(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amine\nSMILES: Cc1cc(Nc2ccc(C)c(F)c2)n2ncnc2n1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0748"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "7,8-Methylenedioxy-N,N-diethyl-2-(2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl)acetamide", "compound_smiles": "CCN(CC)C(=O)CN1CCCC2Cc3cc4c(cc3C21)OCO4", "compound_inchikey": "XQNGTLZCIPFWMM-UHFFFAOYSA-N", "target_uniprot": "P49286", "activity_type": "Ki", "activity_value_nm": 380.0, "pchembl_value": 6.42, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 7,8-Methylenedioxy-N,N-diethyl-2-(2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridin-5-yl)acetamide\nSMILES: CCN(CC)C(=O)CN1CCCC2Cc3cc4c(cc3C21)OCO4\nTarget: P49286, protein\nActivity: Ki = 380.0 nM (pChEMBL 6.42)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0749"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Crizotinib", "compound_smiles": "CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", "compound_inchikey": "KTEIFNKAUNYNJU-UHFFFAOYSA-N", "target_uniprot": "Q86V86", "target_gene": "PIM3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Crizotinib\nSMILES: CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl\nTarget: PIM3 (Q86V86), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0750"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "REGORAFENIB", "compound_smiles": "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1", "compound_inchikey": "FNHKPVJBJVTLMP-UHFFFAOYSA-N", "target_uniprot": "P18074", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: REGORAFENIB\nSMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1\nTarget: P18074, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0751"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Flavopiridol", "compound_smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-UHFFFAOYSA-N", "target_uniprot": "Q96SB4", "target_gene": "SRPK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Flavopiridol\nSMILES: CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1\nTarget: SRPK1 (Q96SB4), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0752"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-6-(3-Aminopiperidin-1-yl)-1-(but-2-yn-1-yl)-3-((4-chloroquinolin-2-yl)methyl)pyrimidine-2,4(1H,3H)-dione", "compound_smiles": "CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Cl)c3ccccc3n2)c1=O", "compound_inchikey": "UKAKHNHDUXRYCO-MRXNPFEDSA-N", "target_uniprot": "Q86TI2", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-6-(3-Aminopiperidin-1-yl)-1-(but-2-yn-1-yl)-3-((4-chloroquinolin-2-yl)methyl)pyrimidine-2,4(1H,3H)-dione\nSMILES: CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Cl)c3ccccc3n2)c1=O\nTarget: Q86TI2, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0753"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(S)-2-azido-N-((S)-1-((S)-1-((S)-4-methyl-1-((R)-2-methyloxiran-2-yl)-1-oxopentan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide", "compound_smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1", "compound_inchikey": "XGLBOPYPKBXJKE-KGSCVCOFSA-N", "target_uniprot": "P49721", "activity_type": "IC50", "activity_value_nm": 13.0, "pchembl_value": 7.89, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-2-azido-N-((S)-1-((S)-1-((S)-4-methyl-1-((R)-2-methyloxiran-2-yl)-1-oxopentan-2-ylamino)-1-oxo-3-phenylpropan-2-ylamino)-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide\nSMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1\nTarget: P49721, protein\nActivity: IC50 = 13.0 nM (pChEMBL 7.89)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0754"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "BAY 1816032", "compound_smiles": "COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC", "compound_inchikey": "QVOGVAVHOLLLAZ-UHFFFAOYSA-N", "target_uniprot": "O43683", "activity_type": "IC50", "activity_value_nm": 1.0, "pchembl_value": 9.0, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: BAY 1816032\nSMILES: COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC\nTarget: O43683, protein\nActivity: IC50 = 1.0 nM (pChEMBL 9.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0755"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(S)-2-[(R)-4-but-2-ynyloxyphenylsulfinyl)-2-phenyl-N-hydroxyacetamide", "compound_smiles": "CC#CCOc1ccc([S+]([O-])[C@@H](C(=O)NO)c2ccccc2)cc1", "compound_inchikey": "LMLJZJGMFKPKNY-BPNWFJGMSA-N", "target_uniprot": "P78536", "activity_type": "IC50", "activity_value_nm": 28.0, "pchembl_value": 7.55, "publication_year": 2004, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-2-[(R)-4-but-2-ynyloxyphenylsulfinyl)-2-phenyl-N-hydroxyacetamide\nSMILES: CC#CCOc1ccc([S+]([O-])[C@@H](C(=O)NO)c2ccccc2)cc1\nTarget: P78536, protein\nActivity: IC50 = 28.0 nM (pChEMBL 7.55)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0756"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24834887", "compound_smiles": "C/C(=N\\NC(=O)c1ccccc1O)c1cccs1", "compound_inchikey": "JRWZNMYOTJJQNK-NTEUORMPSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24834887\nSMILES: C/C(=N\\NC(=O)c1ccccc1O)c1cccs1\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0757"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14732251", "compound_smiles": "Cc1ccc(NC(=O)CCn2cccc2)cc1C", "compound_inchikey": "LVVGKPGKLWGIFV-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14732251\nSMILES: Cc1ccc(NC(=O)CCn2cccc2)cc1C\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0758"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "GDC-0879", "compound_smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "compound_inchikey": "DEZZLWQELQORIU-UHFFFAOYSA-N", "target_uniprot": "P31152", "target_gene": "ERK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: GDC-0879\nSMILES: OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1\nTarget: ERK4 (P31152), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0759"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "GDC-0879", "compound_smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "compound_inchikey": "DEZZLWQELQORIU-UHFFFAOYSA-N", "target_uniprot": "Q9H4B4", "target_gene": "PLK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: GDC-0879\nSMILES: OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1\nTarget: PLK3 (Q9H4B4), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0760"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(3-(4-methylpyridin-2-yl)propyl)quinoxalin-6-amine", "compound_smiles": "COc1cc(OC)cc(N(CCCc2cc(C)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", "compound_inchikey": "QBEFGIIZODSORK-UHFFFAOYSA-N", "target_uniprot": "P22607", "target_gene": "FGFR3", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: FGFR2, FGFR4", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(3-(4-methylpyridin-2-yl)propyl)quinoxalin-6-amine\nSMILES: COc1cc(OC)cc(N(CCCc2cc(C)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1\nTarget: FGFR3 (P22607), kinase\nContext: Known active against: FGFR2, FGFR4\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0761"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(2R)-2-[(2-(2,3-Difluorobenzylmercapto)pyrido[3,4-d]pyrimidine-4-yl)amino]propanol", "compound_smiles": "C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2cnccc12", "compound_inchikey": "HWMPBLQDVHMEKV-SNVBAGLBSA-N", "target_uniprot": "P32248", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (2R)-2-[(2-(2,3-Difluorobenzylmercapto)pyrido[3,4-d]pyrimidine-4-yl)amino]propanol\nSMILES: C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2cnccc12\nTarget: P32248, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0762"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SELTOREXANT", "compound_smiles": "Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1", "compound_inchikey": "SQOCEMCKYDVLMM-UHFFFAOYSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SELTOREXANT\nSMILES: Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1\nTarget: Q12809, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0763"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID7975582", "compound_smiles": "O=C(On1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1", "compound_inchikey": "KQYTZCTXRMUNNS-UHFFFAOYSA-N", "target_uniprot": "P17861", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7975582\nSMILES: O=C(On1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1\nTarget: P17861, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0764"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(2S)-N-[(1R)-2-Hydroxy-1-[4-((spiro[2.3]hexan-5-yl)methoxy)phenyl]ethyl]-2-phenylpropanamide", "compound_smiles": "C[C@H](C(=O)N[C@@H](CO)c1ccc(OCC2CC3(CC3)C2)cc1)c1ccccc1", "compound_inchikey": "RPUKVRBLAQOVJT-JTSKRJEESA-N", "target_uniprot": "Q9GZN0", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (2S)-N-[(1R)-2-Hydroxy-1-[4-((spiro[2.3]hexan-5-yl)methoxy)phenyl]ethyl]-2-phenylpropanamide\nSMILES: C[C@H](C(=O)N[C@@H](CO)c1ccc(OCC2CC3(CC3)C2)cc1)c1ccccc1\nTarget: Q9GZN0, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0765"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruxolitinib phosphate", "compound_smiles": "N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O", "compound_inchikey": "JFMWPOCYMYGEDM-UHFFFAOYSA-N", "target_uniprot": "P29322", "target_gene": "EPHA8", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruxolitinib phosphate\nSMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O\nTarget: EPHA8 (P29322), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0766"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID22406755", "compound_smiles": "Cc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1", "compound_inchikey": "RCNUPZGEQGVAFY-UHFFFAOYSA-N", "target_uniprot": "P05067", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22406755\nSMILES: Cc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1\nTarget: P05067, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0767"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14741635", "compound_smiles": "C=CCc1c(C)nc(C)nc1N/N=C/c1ccccc1O", "compound_inchikey": "XAGCHARTNJUMPC-LICLKQGHSA-N", "target_uniprot": "P62826", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14741635\nSMILES: C=CCc1c(C)nc(C)nc1N/N=C/c1ccccc1O\nTarget: P62826, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0768"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24780492", "compound_smiles": "O=C(N/N=C/c1ccccn1)c1cc(-c2ccccc2Cl)n[nH]1", "compound_inchikey": "GYURXRSEDUYWHF-VXLYETTFSA-N", "target_uniprot": "Q03431", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24780492\nSMILES: O=C(N/N=C/c1ccccn1)c1cc(-c2ccccc2Cl)n[nH]1\nTarget: Q03431, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0769"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905559", "compound_smiles": "CSc1nn(-c2ccccn2)c(N)c1C(N)=O", "compound_inchikey": "VBUWAJWPXASNGM-UHFFFAOYSA-N", "target_uniprot": "O15075", "target_gene": "DCAMKL1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905559\nSMILES: CSc1nn(-c2ccccn2)c(N)c1C(N)=O\nTarget: DCAMKL1 (O15075), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0770"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "547757-23-3", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl", "compound_inchikey": "MIDKPVLYXNLFGZ-UHFFFAOYSA-N", "target_uniprot": "O95382", "target_gene": "ASK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 547757-23-3\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl\nTarget: ASK2 (O95382), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0771"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Afatinib", "compound_smiles": "CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1", "compound_inchikey": "ULXXDDBFHOBEHA-UHFFFAOYSA-N", "target_uniprot": "P57058", "target_gene": "HUNK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Afatinib\nSMILES: CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1\nTarget: HUNK (P57058), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0772"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "BI 2536", "compound_smiles": "CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", "compound_inchikey": "XQVVPGYIWAGRNI-UHFFFAOYSA-N", "target_uniprot": "P54753", "target_gene": "EPHB3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: BI 2536\nSMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1\nTarget: EPHB3 (P54753), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0773"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Crizotinib", "compound_smiles": "CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", "compound_inchikey": "KTEIFNKAUNYNJU-UHFFFAOYSA-N", "target_uniprot": "Q13163", "target_gene": "MEK5", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Crizotinib\nSMILES: CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl\nTarget: MEK5 (Q13163), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0774"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "rac-2-(2-Amino-5-(2,2,2-trifluoroethoxy)-3H-imidazo[4,5-b]pyridin-3-yl)-1-(2-chloro-4-(trifluoromethyl)phenyl)ethanol", "compound_smiles": "Nc1nc2ccc(OCC(F)(F)F)nc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl", "compound_inchikey": "VTCWFCGQSIOJEL-UHFFFAOYSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.5", "pchembl_value": 4.47755576649368, "publication_year": 2014, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: rac-2-(2-Amino-5-(2,2,2-trifluoroethoxy)-3H-imidazo[4,5-b]pyridin-3-yl)-1-(2-chloro-4-(trifluoromethyl)phenyl)ethanol\nSMILES: Nc1nc2ccc(OCC(F)(F)F)nc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl\nTarget: Q12809, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.5\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0775"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID48410254", "compound_smiles": "CCC(C(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccccc1", "compound_inchikey": "QZAMMCOAGVAHOR-UHFFFAOYSA-N", "target_uniprot": "P04406", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID48410254\nSMILES: CCC(C(=O)Nc1ccc(O)c(C(=O)O)c1)c1ccccc1\nTarget: P04406, protein\nResult: Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0776"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24798272", "compound_smiles": "CCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc2c1CCCC2", "compound_inchikey": "HDTWCJZIXOARPC-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24798272\nSMILES: CCOC(=O)c1c(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)sc2c1CCCC2\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0777"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "APIGENIN", "compound_smiles": "O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12", "compound_inchikey": "KZNIFHPLKGYRTM-UHFFFAOYSA-N", "target_uniprot": "P14618", "activity_type": "IC50", "activity_value_nm": 990.0, "pchembl_value": 6.0, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: APIGENIN\nSMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12\nTarget: P14618, protein\nActivity: IC50 = 990.0 nM (pChEMBL 6.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0778"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "Sulfamic acid 2-adamantan-2-ylidene methyl-benzooxazol-6-yl ester", "compound_smiles": "NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1", "compound_inchikey": "WVFKHABTVMXMAX-UHFFFAOYSA-N", "target_uniprot": "P08842", "activity_type": "IC50", "activity_value_nm": 0.15, "pchembl_value": 9.82, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: Sulfamic acid 2-adamantan-2-ylidene methyl-benzooxazol-6-yl ester\nSMILES: NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1\nTarget: P08842, protein\nActivity: IC50 = 0.1 nM (pChEMBL 9.82)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0779"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "COUMARIC ACID", "compound_smiles": "O=C(O)/C=C/c1ccc(O)cc1", "compound_inchikey": "NGSWKAQJJWESNS-ZZXKWVIFSA-N", "target_uniprot": "P00533", "target_gene": "EGFR", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Weak activity (>1000 nM); pChEMBL: 3.0", "pchembl_value": 3.0, "publication_year": 1989, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: COUMARIC ACID\nSMILES: O=C(O)/C=C/c1ccc(O)cc1\nTarget: EGFR (P00533), kinase\nResult: Weak activity (>1000 nM); pChEMBL: 3.0\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0780"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruboxistaurin", "compound_smiles": "CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1", "compound_inchikey": "ZCBUQCWBWNUWSU-UHFFFAOYSA-N", "target_uniprot": "Q9BQI3", "target_gene": "EIF2AK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruboxistaurin\nSMILES: CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1\nTarget: EIF2AK1 (Q9BQI3), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0781"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-(6-methoxy-3-(pyrazin-2-ylmethyl)-1H-inden-2-yl)-N,N-dimethylethanamine", "compound_smiles": "COc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1", "compound_inchikey": "VWGHJDXVTAUEQY-UHFFFAOYSA-N", "target_uniprot": "P11229", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(6-methoxy-3-(pyrazin-2-ylmethyl)-1H-inden-2-yl)-N,N-dimethylethanamine\nSMILES: COc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1\nTarget: P11229, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0782"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "NERATINIB", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C", "compound_inchikey": "JWNPDZNEKVCWMY-VQHVLOKHSA-N", "target_uniprot": "P04629", "target_gene": "TRKA", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: NERATINIB\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C\nTarget: TRKA (P04629), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0783"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "APITOLISIB", "compound_smiles": "Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12", "compound_inchikey": "YOVVNQKCSKSHKT-HNNXBMFYSA-N", "target_uniprot": "Q86XP3", "target_gene": null, "target_family": null, "num_active_targets": 14, "num_inactive_targets": 11, "active_context": "Known active against: JAK1, PIK3CD, ABL1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: APITOLISIB\nSMILES: Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12\nTarget: Q86XP3, protein\nContext: Known active against: JAK1, PIK3CD, ABL1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0784"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "NECA", "compound_smiles": "CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O", "compound_inchikey": "JADDQZYHOWSFJD-FLNNQWSLSA-N", "target_uniprot": "Q9HC97", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 3, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: NECA\nSMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O\nTarget: Q9HC97, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0785"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID49672140", "compound_smiles": "COc1ccc(C(CNC(=O)c2ccc3c(c2)CCC3)N(C)C)cc1", "compound_inchikey": "VJJBQYIRWRXQLB-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49672140\nSMILES: COc1ccc(C(CNC(=O)c2ccc3c(c2)CCC3)N(C)C)cc1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0786"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "GAMMA-AMINOBUTYRIC ACID", "compound_smiles": "NCCCC(=O)O", "compound_inchikey": "BTCSSZJGUNDROE-UHFFFAOYSA-N", "target_uniprot": "Q16236", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 4, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: GAMMA-AMINOBUTYRIC ACID\nSMILES: NCCCC(=O)O\nTarget: Q16236, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0787"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "TALAZOPARIB", "compound_smiles": "Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1", "compound_inchikey": "HWGQMRYQVZSGDQ-HZPDHXFCSA-N", "target_uniprot": "Q92551", "target_gene": null, "target_family": null, "num_active_targets": 6, "num_inactive_targets": 1, "active_context": "Active against 6 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: TALAZOPARIB\nSMILES: Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1\nTarget: Q92551, protein\nContext: Active against 6 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0788"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "PLERIXAFOR", "compound_smiles": "c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1", "compound_inchikey": "YIQPUIGJQJDJOS-UHFFFAOYSA-N", "target_uniprot": "P48061", "activity_type": "IC50", "activity_value_nm": 5.7, "pchembl_value": 8.24, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: PLERIXAFOR\nSMILES: c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1\nTarget: P48061, protein\nActivity: IC50 = 5.7 nM (pChEMBL 8.24)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0789"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(Z)-2-(4-(4-(4-bromophenyl)-6-(pyridin-2-yl)hex-2-en-5-ynyloxy)-2-methylphenoxy)acetic acid", "compound_smiles": "Cc1cc(OC/C=C\\C(C#Cc2ccccn2)c2ccc(Br)cc2)ccc1OCC(=O)O", "compound_inchikey": "BKKQLMVEJSFFIA-PLNGDYQASA-N", "target_uniprot": "Q07869", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (Z)-2-(4-(4-(4-bromophenyl)-6-(pyridin-2-yl)hex-2-en-5-ynyloxy)-2-methylphenoxy)acetic acid\nSMILES: Cc1cc(OC/C=C\\C(C#Cc2ccccn2)c2ccc(Br)cc2)ccc1OCC(=O)O\nTarget: Q07869, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0790"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-4,4-dimethyl-6-(4-(3-(2-methylpyrrolidin-1-yl)propoxy)phenyl)-4,5-dihydropyridazin-3(2H)-one", "compound_smiles": "C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1", "compound_inchikey": "YPQYVVMLRSSTFW-OAHLLOKOSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-4,4-dimethyl-6-(4-(3-(2-methylpyrrolidin-1-yl)propoxy)phenyl)-4,5-dihydropyridazin-3(2H)-one\nSMILES: C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1\nTarget: Q12809, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0791"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "6-phenyl-2-(4,6,8-trimethylquinazolin-2-ylamino)pyrimidin-4(1H)-one", "compound_smiles": "Cc1cc(C)c2nc(Nc3nc(=O)cc(-c4ccccc4)[nH]3)nc(C)c2c1", "compound_inchikey": "JIGWMNRWIILAAP-UHFFFAOYSA-N", "target_uniprot": "P42224", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2014, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 6-phenyl-2-(4,6,8-trimethylquinazolin-2-ylamino)pyrimidin-4(1H)-one\nSMILES: Cc1cc(C)c2nc(Nc3nc(=O)cc(-c4ccccc4)[nH]3)nc(C)c2c1\nTarget: P42224, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0792"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-Benzyl-4-(pyridin-4-yl)benzamide", "compound_smiles": "O=C(NCc1ccccc1)c1ccc(-c2ccncc2)cc1", "compound_inchikey": "SYSUZXPGQXEWCZ-UHFFFAOYSA-N", "target_uniprot": "Q9NWZ3", "target_gene": "IRAK4", "target_family": "kinase", "num_active_targets": 10, "num_inactive_targets": 1, "active_context": "Known active against: ROCK2, RPS6KA5, PRKG1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-Benzyl-4-(pyridin-4-yl)benzamide\nSMILES: O=C(NCc1ccccc1)c1ccc(-c2ccncc2)cc1\nTarget: IRAK4 (Q9NWZ3), kinase\nContext: Known active against: ROCK2, RPS6KA5, PRKG1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0793"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "2-((4-hydroxyphenyl)amino)naphthalene-1,4-dione", "compound_smiles": "O=C1C=C(Nc2ccc(O)cc2)C(=O)c2ccccc21", "compound_inchikey": "BLXXUTVXRNZUQX-UHFFFAOYSA-N", "target_uniprot": "P27695", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-((4-hydroxyphenyl)amino)naphthalene-1,4-dione\nSMILES: O=C1C=C(Nc2ccc(O)cc2)C(=O)c2ccccc21\nTarget: P27695, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0794"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "4-(difluoromethyl)-5-(4,6-dimorpholino-1,3,5-triazin-2-yl)pyrimidin-2-amine", "compound_smiles": "Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)F)n1", "compound_inchikey": "VZVYLEDIUUZTCW-UHFFFAOYSA-N", "target_uniprot": "P05177", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: PIK3CA, MTOR", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(difluoromethyl)-5-(4,6-dimorpholino-1,3,5-triazin-2-yl)pyrimidin-2-amine\nSMILES: Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)F)n1\nTarget: P05177, protein\nContext: Known active against: PIK3CA, MTOR\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0795"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "ROFLUMILAST", "compound_smiles": "O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1", "compound_inchikey": "MNDBXUUTURYVHR-UHFFFAOYSA-N", "target_uniprot": "P27815", "activity_type": "IC50", "activity_value_nm": 0.21, "pchembl_value": 9.68, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: ROFLUMILAST\nSMILES: O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1\nTarget: P27815, protein\nActivity: IC50 = 0.2 nM (pChEMBL 9.68)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0796"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "FLUFENAMIC ACID", "compound_smiles": "O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1", "compound_inchikey": "LPEPZBJOKDYZAD-UHFFFAOYSA-N", "target_uniprot": "Q9BV86", "target_gene": null, "target_family": null, "num_active_targets": 6, "num_inactive_targets": 5, "active_context": "Active against 6 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: FLUFENAMIC ACID\nSMILES: O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1\nTarget: Q9BV86, protein\nContext: Active against 6 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0797"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-6-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)quinoline", "compound_smiles": "C[C@@H](Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl", "compound_inchikey": "DORFEDMRVQLEQT-SNVBAGLBSA-N", "target_uniprot": "P00533", "target_gene": "EGFR", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: MET", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-6-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)quinoline\nSMILES: C[C@@H](Oc1ccc2ncccc2c1)c1c(Cl)ccc(F)c1Cl\nTarget: EGFR (P00533), kinase\nContext: Known active against: MET\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0798"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "2-(2-Hydroxy-biphenyl-3-yl)-6-methoxy-1H-indole-5-carboxamidine", "compound_smiles": "COc1cc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2cc1C(=N)N", "compound_inchikey": "FSCCYDSFQBJKGI-UHFFFAOYSA-N", "target_uniprot": "P00734", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(2-Hydroxy-biphenyl-3-yl)-6-methoxy-1H-indole-5-carboxamidine\nSMILES: COc1cc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2cc1C(=N)N\nTarget: P00734, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0799"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "2'-amino-3'-(aminocarbonyl)-5'-phenyl-N'-[3-(dimethylamino)propyl]-1,1'-biphenyl-4-sulfonohydrazide", "compound_smiles": "CN(C)CCCNNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1", "compound_inchikey": "CVJJJUPEAZNFFZ-UHFFFAOYSA-N", "target_uniprot": "O15111", "activity_type": "IC50", "activity_value_nm": 1000.0, "pchembl_value": 6.0, "publication_year": 2007, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "IKK-alpha", "target_family": "kinase", "context_text": "Compound: 2'-amino-3'-(aminocarbonyl)-5'-phenyl-N'-[3-(dimethylamino)propyl]-1,1'-biphenyl-4-sulfonohydrazide\nSMILES: CN(C)CCCNNS(=O)(=O)c1ccc(-c2cc(-c3ccccc3)cc(C(N)=O)c2N)cc1\nTarget: IKK-alpha (O15111), kinase\nActivity: IC50 = 1000.0 nM (pChEMBL 6.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0800"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID121286647", "compound_smiles": "COc1ccc(C=C2CCc3ccccc3C2=O)cc1", "compound_inchikey": "QYTJDCMWDKBJFO-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID121286647\nSMILES: COc1ccc(C=C2CCc3ccccc3C2=O)cc1\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0801"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID7971575", "compound_smiles": "O=C(Nc1ccc(Oc2ccccc2)cc1)c1cnc2n(c1=O)CCS2", "compound_inchikey": "FJGYYALBERLCNB-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7971575\nSMILES: O=C(Nc1ccc(Oc2ccccc2)cc1)c1cnc2n(c1=O)CCS2\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0802"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "BI 2536", "compound_smiles": "CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", "compound_inchikey": "XQVVPGYIWAGRNI-UHFFFAOYSA-N", "target_uniprot": "Q06418", "target_gene": "TYRO3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: BI 2536\nSMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1\nTarget: TYRO3 (Q06418), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0803"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-(4-ethylbenzylthio)-1-phenyl-1H-imidazole", "compound_smiles": "CCc1ccc(CSc2nccn2-c2ccccc2)cc1", "compound_inchikey": "IUNURSMEOCMLOG-UHFFFAOYSA-N", "target_uniprot": "O60503", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(4-ethylbenzylthio)-1-phenyl-1H-imidazole\nSMILES: CCc1ccc(CSc2nccn2-c2ccccc2)cc1\nTarget: O60503, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0804"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(2S,4S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanamido)-1-((S)-2-((S)-1-carboxy-3-phenylpropylamino)butanoyl)pyrrolidine-2-carboxylic acid", "compound_smiles": "CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O", "compound_inchikey": "UMYATHACFZUSIJ-BBDZFPCASA-N", "target_uniprot": "Q86TI2", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (2S,4S)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanamido)-1-((S)-2-((S)-1-carboxy-3-phenylpropylamino)butanoyl)pyrrolidine-2-carboxylic acid\nSMILES: CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O\nTarget: Q86TI2, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0805"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "C10330269", "compound_smiles": "Cc1n[nH]c(SCC(=O)N2CCc3ccccc32)n1", "compound_inchikey": "AMGIERXBNXMGNZ-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: C10330269\nSMILES: Cc1n[nH]c(SCC(=O)N2CCc3ccccc32)n1\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0806"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID49713819", "compound_smiles": "COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCCO)=N[C@H]1CCc1ccccc1", "compound_inchikey": "XBZXBUHLKZKRGP-QHCPKHFHSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49713819\nSMILES: COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCCO)=N[C@H]1CCc1ccccc1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0807"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "LADUVIGLUSIB", "compound_smiles": "Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1", "compound_inchikey": "AQGNHMOJWBZFQQ-UHFFFAOYSA-N", "target_uniprot": "Q96KB5", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 2, "active_context": "Known active against: GSK3B, GSK3A", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: LADUVIGLUSIB\nSMILES: Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1\nTarget: Q96KB5, protein\nContext: Known active against: GSK3B, GSK3A\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0808"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "Diphosphoric Acid 1-beta-(2-Cyanoethyl)Ester 2-(Uridine-5'-yl)ester, di ammonium Salt", "compound_smiles": "N.N#CCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O", "compound_inchikey": "RCYDVSRZDMGZOO-VYFIMUGFSA-N", "target_uniprot": "Q15077", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Diphosphoric Acid 1-beta-(2-Cyanoethyl)Ester 2-(Uridine-5'-yl)ester, di ammonium Salt\nSMILES: N.N#CCCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O\nTarget: Q15077, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0809"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26725280", "compound_smiles": "COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)C2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1", "compound_inchikey": "BTCICADMSGBCKA-VGVWILAUSA-N", "target_uniprot": "P28482", "target_gene": "ERK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26725280\nSMILES: COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)C2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1\nTarget: ERK2 (P28482), kinase\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0810"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1-((3S,4S)-4-amino-1-(4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl)pyrrolidin-3-yl)-5,5-difluoropiperidin-2-one", "compound_smiles": "N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CC(F)(F)CCC1=O", "compound_inchikey": "UOCHFMVPMIYRHJ-QWRGUYRKSA-N", "target_uniprot": "Q9UHL4", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-((3S,4S)-4-amino-1-(4-(3,3-difluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl)pyrrolidin-3-yl)-5,5-difluoropiperidin-2-one\nSMILES: N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CC(F)(F)CCC1=O\nTarget: Q9UHL4, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0811"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "IDELALISIB", "compound_smiles": "CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1", "compound_inchikey": "IFSDAJWBUCMOAH-HNNXBMFYSA-N", "target_uniprot": "Q13557", "target_gene": "CAMK2D", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: IDELALISIB\nSMILES: CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1\nTarget: CAMK2D (Q13557), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0812"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "4-Methyl-[1,10]phenanthroline", "compound_smiles": "Cc1ccnc2c1ccc1cccnc12", "compound_inchikey": "NAZZKEZTSOOCSZ-UHFFFAOYSA-N", "target_uniprot": "P51685", "activity_type": "EC50", "activity_value_nm": 630.96, "pchembl_value": 6.2, "publication_year": 2012, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-Methyl-[1,10]phenanthroline\nSMILES: Cc1ccnc2c1ccc1cccnc12\nTarget: P51685, protein\nActivity: EC50 = 631.0 nM (pChEMBL 6.20)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0813"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "US10280150, Cmpd No I-43::US10550099, Compound I-43", "compound_smiles": "CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1", "compound_inchikey": "BQXMMSHPKZRVGT-SJKOYZFVSA-N", "target_uniprot": "O75874", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US10280150, Cmpd No I-43::US10550099, Compound I-43\nSMILES: CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)n1\nTarget: O75874, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0814"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline-3(2H)-thione", "compound_smiles": "CC1(C)Cc2ccccc2-c2nnc(S)n21", "compound_inchikey": "ZMLCRHOHOXICIB-UHFFFAOYSA-N", "target_uniprot": "P11940", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 3, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5,5-dimethyl-5,6-dihydro[1,2,4]triazolo[3,4-a]isoquinoline-3(2H)-thione\nSMILES: CC1(C)Cc2ccccc2-c2nnc(S)n21\nTarget: P11940, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0815"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-(N-(4-chlorobenzyl)-4-phenoxybenzamido)-2-hydroxybenzoic acid", "compound_smiles": "O=C(O)c1cc(N(Cc2ccc(Cl)cc2)C(=O)c2ccc(Oc3ccccc3)cc2)ccc1O", "compound_inchikey": "JFNZARXEQFMZKB-UHFFFAOYSA-N", "target_uniprot": "P40763", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.319379381312206, "publication_year": 2013, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-(N-(4-chlorobenzyl)-4-phenoxybenzamido)-2-hydroxybenzoic acid\nSMILES: O=C(O)c1cc(N(Cc2ccc(Cl)cc2)C(=O)c2ccc(Oc3ccccc3)cc2)ccc1O\nTarget: P40763, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0816"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "CYC-116", "compound_smiles": "Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1", "compound_inchikey": "GPSZYOIFQZPWEJ-UHFFFAOYSA-N", "target_uniprot": "P22830", "activity_type": "Kd", "activity_value_nm": 783.0, "pchembl_value": 6.11, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: CYC-116\nSMILES: Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1\nTarget: P22830, protein\nActivity: Kd = 783.0 nM (pChEMBL 6.11)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0817"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-Amino-5-benzo[1,3]dioxol-5-ylmethyl-[1,2,4]triazolo[1,5-c]quinazolin-8-ylamino-propan-1-ol", "compound_smiles": "OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21", "compound_inchikey": "GIAVVFIPFBOBRR-UHFFFAOYSA-N", "target_uniprot": "P23458", "target_gene": "JAK1", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2014, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-Amino-5-benzo[1,3]dioxol-5-ylmethyl-[1,2,4]triazolo[1,5-c]quinazolin-8-ylamino-propan-1-ol\nSMILES: OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21\nTarget: JAK1 (P23458), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0818"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID49670910", "compound_smiles": "CCOC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2", "compound_inchikey": "LPTZVQOBCWXUPO-UHFFFAOYSA-N", "target_uniprot": "P11940", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.914352711703144, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49670910\nSMILES: CCOC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2\nTarget: P11940, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0819"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24805071", "compound_smiles": "CCOS(=O)(=O)[O-].CC[n+]1c(/C=C/Nc2ccccc2)oc2ccc(OC)cc21", "compound_inchikey": "QTCWNETWXOJNIB-UHFFFAOYSA-N", "target_uniprot": "Q8TCT1", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24805071\nSMILES: CCOS(=O)(=O)[O-].CC[n+]1c(/C=C/Nc2ccccc2)oc2ccc(OC)cc21\nTarget: Q8TCT1, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0820"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(4-Bromo-2-fluoro-phenyl)-[6-methoxy-7-(1-methyl-piperidin-4-ylmethoxy)-quinazolin-4-yl]-amine hydrochloride(ZD6474)", "compound_smiles": "COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl", "compound_inchikey": "KVBQCJXMSFJOFP-UHFFFAOYSA-N", "target_uniprot": "P24941", "target_gene": "CDK2", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: VEGFR2, EGFR", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (4-Bromo-2-fluoro-phenyl)-[6-methoxy-7-(1-methyl-piperidin-4-ylmethoxy)-quinazolin-4-yl]-amine hydrochloride(ZD6474)\nSMILES: COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl\nTarget: CDK2 (P24941), kinase\nContext: Known active against: VEGFR2, EGFR\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0821"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "STAUROSPORINE", "compound_smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4", "compound_inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-N", "target_uniprot": "Q96Q40", "activity_type": "Kd", "activity_value_nm": 260.0, "pchembl_value": 6.58, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PFTAIRE2", "target_family": "kinase", "context_text": "Compound: STAUROSPORINE\nSMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4\nTarget: PFTAIRE2 (Q96Q40), kinase\nActivity: Kd = 260.0 nM (pChEMBL 6.58)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0822"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID26514108", "compound_smiles": "CCOC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1", "compound_inchikey": "OKXFPZQLPGPFOM-UHFFFAOYSA-N", "target_uniprot": "O43521", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 350 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 3.5", "pchembl_value": 3.4559319556497243, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26514108\nSMILES: CCOC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1\nTarget: O43521, protein\nResult: Best measurement: 350 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 3.5\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0823"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", "compound_inchikey": "ZCCPLJOKGAACRT-UHFFFAOYSA-N", "target_uniprot": "Q04637", "activity_type": "Kd", "activity_value_nm": 23.81, "pchembl_value": 7.62, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C\nTarget: Q04637, protein\nActivity: Kd = 23.8 nM (pChEMBL 7.62)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0824"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(E)-3-(2,4-Dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one", "compound_smiles": "COc1ccc(/C=C/C(=O)c2ccc[nH]2)c(OC)c1", "compound_inchikey": "LSBMYKIAIHFUIH-SOFGYWHQSA-N", "target_uniprot": "P33261", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.7", "pchembl_value": 4.698970004336019, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (E)-3-(2,4-Dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one\nSMILES: COc1ccc(/C=C/C(=O)c2ccc[nH]2)c(OC)c1\nTarget: P33261, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.7\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0825"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "1-(3-((2S,5S,8S,11R,14S)-8-benzyl-14-(3-guanidinopropyl)-11-(4-hydroxybenzyl)-1,7-dimethyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)propyl)urea", "compound_smiles": "CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O", "compound_inchikey": "HIILIQMWCQCLLY-VNACGOBZSA-N", "target_uniprot": "P25106", "activity_type": "IC50", "activity_value_nm": 600.0, "pchembl_value": 6.22, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 1-(3-((2S,5S,8S,11R,14S)-8-benzyl-14-(3-guanidinopropyl)-11-(4-hydroxybenzyl)-1,7-dimethyl-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)propyl)urea\nSMILES: CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O\nTarget: P25106, protein\nActivity: IC50 = 600.0 nM (pChEMBL 6.22)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0826"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(S)-1-{1-[2-(2,4-Dichloro-phenyl)-5-oxo-oxazol-(4Z)-ylidene]-propyl}-azetidine-2-carboxylic acid [(S)-1-carbamoyl-2-(4-hydroxy-phenyl)-ethyl]-amide", "compound_smiles": "CC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O", "compound_inchikey": "CCBBMWFRWVDOGI-WMWZOTROSA-N", "target_uniprot": "P56192", "activity_type": "IC50", "activity_value_nm": 18.0, "pchembl_value": 7.75, "publication_year": 2004, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-1-{1-[2-(2,4-Dichloro-phenyl)-5-oxo-oxazol-(4Z)-ylidene]-propyl}-azetidine-2-carboxylic acid [(S)-1-carbamoyl-2-(4-hydroxy-phenyl)-ethyl]-amide\nSMILES: CC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O\nTarget: P56192, protein\nActivity: IC50 = 18.0 nM (pChEMBL 7.75)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0827"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "CHEMBL4127020::US10508088, ID HDTK028::US11535607, Example 17-1", "compound_smiles": "CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ccc(C(F)(F)F)cc2[nH]1", "compound_inchikey": "ASSXNRYAUYXUGB-UHFFFAOYSA-N", "target_uniprot": "Q13547", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: CHEMBL4127020::US10508088, ID HDTK028::US11535607, Example 17-1\nSMILES: CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ccc(C(F)(F)F)cc2[nH]1\nTarget: Q13547, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0828"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-chloro-2-methoxy-N-(2-phenylbenzo[d]oxazol-5-yl)benzenesulfonamide", "compound_smiles": "COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1", "compound_inchikey": "GMVIJCNJXXMNBV-UHFFFAOYSA-N", "target_uniprot": "P54829", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.430899137966502, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-chloro-2-methoxy-N-(2-phenylbenzo[d]oxazol-5-yl)benzenesulfonamide\nSMILES: COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1\nTarget: P54829, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0829"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID85269481", "compound_smiles": "CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1", "compound_inchikey": "ZLPHJFVPRQDJKY-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID85269481\nSMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)c(O)c2)cc1\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0830"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "DANUSERTIB", "compound_smiles": "CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1", "compound_inchikey": "XKFTZKGMDDZMJI-HSZRJFAPSA-N", "target_uniprot": "Q9H093", "activity_type": "Kd", "activity_value_nm": 25.0, "pchembl_value": 7.6, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "SNARK", "target_family": "kinase", "context_text": "Compound: DANUSERTIB\nSMILES: CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1\nTarget: SNARK (Q9H093), kinase\nActivity: Kd = 25.0 nM (pChEMBL 7.60)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0831"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "GDC-0879", "compound_smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "compound_inchikey": "DEZZLWQELQORIU-UHFFFAOYSA-N", "target_uniprot": "Q13976", "target_gene": "PRKG1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: GDC-0879\nSMILES: OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1\nTarget: PRKG1 (Q13976), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0832"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "SID92764147", "compound_smiles": "CC(=O)OC1C2(CC3N4C(=O)C5(CO)SSC4(CC31O)C(=O)N5C)OC(C)C(C)(C)C2=O", "compound_inchikey": "KTAIGLOGMSQPCG-UHFFFAOYSA-N", "target_uniprot": "Q2TB90", "activity_type": "EC50", "activity_value_nm": 212.0, "pchembl_value": 6.67, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SID92764147\nSMILES: CC(=O)OC1C2(CC3N4C(=O)C5(CO)SSC4(CC31O)C(=O)N5C)OC(C)C(C)(C)C2=O\nTarget: Q2TB90, protein\nActivity: EC50 = 212.0 nM (pChEMBL 6.67)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0833"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide", "compound_smiles": "Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12", "compound_inchikey": "MMNFZCWXLBJTKN-WJOKGBTCSA-N", "target_uniprot": "Q16602", "activity_type": "Ki", "activity_value_nm": 0.01, "pchembl_value": 11.0, "publication_year": 2008, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl)-4-(2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide\nSMILES: Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12\nTarget: Q16602, protein\nActivity: Ki = 0.0 nM (pChEMBL 11.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0834"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(2S,4R)-1-(2-(1H-1,2,4-Triazol-1-yl)acetyl)-4-(4-fluorobenzyl)-N-(4-(4-fluorophenoxy)phenyl)pyrrolidine-2-carboxamide", "compound_smiles": "O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1", "compound_inchikey": "DJLRGOWWXNREJY-IBVKSMDESA-N", "target_uniprot": "Q99500", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (2S,4R)-1-(2-(1H-1,2,4-Triazol-1-yl)acetyl)-4-(4-fluorobenzyl)-N-(4-(4-fluorophenoxy)phenyl)pyrrolidine-2-carboxamide\nSMILES: O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1C[C@@H](Cc2ccc(F)cc2)CN1C(=O)Cn1cncn1\nTarget: Q99500, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0835"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-ethyl-6-(4-(4-fluorophenyl)oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine", "compound_smiles": "CCNc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12", "compound_inchikey": "IWELIULLJBIPIQ-UHFFFAOYSA-N", "target_uniprot": "P17252", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Known active against: p38-alpha", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-ethyl-6-(4-(4-fluorophenyl)oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-amine\nSMILES: CCNc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12\nTarget: P17252, protein\nContext: Known active against: p38-alpha\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0836"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Axitinib", "compound_smiles": "CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1", "compound_inchikey": "RITAVMQDGBJQJZ-UHFFFAOYSA-N", "target_uniprot": "Q9BUB5", "target_gene": "MKNK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Axitinib\nSMILES: CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1\nTarget: MKNK1 (Q9BUB5), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0837"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "547757-23-3", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl", "compound_inchikey": "MIDKPVLYXNLFGZ-UHFFFAOYSA-N", "target_uniprot": "Q00535", "target_gene": "CDK5", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 547757-23-3\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl\nTarget: CDK5 (Q00535), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0838"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "3,4,5-trihydroxybenzohydrazide", "compound_smiles": "NNC(=O)c1cc(O)c(O)c(O)c1", "compound_inchikey": "FBCVSPDPLQWYJV-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3,4,5-trihydroxybenzohydrazide\nSMILES: NNC(=O)c1cc(O)c(O)c(O)c1\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0839"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49820267", "compound_smiles": "Cc1cc(OCC(=O)N2CCC(C(N)=O)CC2)c2c(C)cc(=O)oc2c1", "compound_inchikey": "FXEKRKUZKLMXEX-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49820267\nSMILES: Cc1cc(OCC(=O)N2CCC(C(N)=O)CC2)c2c(C)cc(=O)oc2c1\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0840"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "BI 653048", "compound_smiles": "CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1", "compound_inchikey": "AUIFRJWXYUNPPV-QFIPXVFZSA-N", "target_uniprot": "P05231", "activity_type": "IC50", "activity_value_nm": 23.0, "pchembl_value": 7.64, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: BI 653048\nSMILES: CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1\nTarget: P05231, protein\nActivity: IC50 = 23.0 nM (pChEMBL 7.64)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0841"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "4-[[(E)-tert-Butoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid", "compound_smiles": "Cc1cc2c(cc1/C(=N/OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C", "compound_inchikey": "IRYDQALSBKMVMT-WEMUOSSPSA-N", "target_uniprot": "P28702", "activity_type": "Ki", "activity_value_nm": 623.0, "pchembl_value": 6.21, "publication_year": 1999, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-[[(E)-tert-Butoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid\nSMILES: Cc1cc2c(cc1/C(=N/OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C\nTarget: P28702, protein\nActivity: Ki = 623.0 nM (pChEMBL 6.21)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0842"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "9-(4-Chlorobenzoyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid", "compound_smiles": "COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCC(C(=O)O)C1", "compound_inchikey": "QVDWMUNEMKEXNZ-UHFFFAOYSA-N", "target_uniprot": "P52895", "activity_type": "IC50", "activity_value_nm": 53.5, "pchembl_value": 7.27, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 9-(4-Chlorobenzoyl)-6-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylic acid\nSMILES: COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCC(C(=O)O)C1\nTarget: P52895, protein\nActivity: IC50 = 53.5 nM (pChEMBL 7.27)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0843"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Axitinib", "compound_smiles": "CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1", "compound_inchikey": "RITAVMQDGBJQJZ-UHFFFAOYSA-N", "target_uniprot": "Q13233", "target_gene": "MAP3K1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Axitinib\nSMILES: CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1\nTarget: MAP3K1 (Q13233), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0844"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", "compound_inchikey": "ZCCPLJOKGAACRT-UHFFFAOYSA-N", "target_uniprot": "P07814", "activity_type": "Kd", "activity_value_nm": 32.41, "pchembl_value": 7.49, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C\nTarget: P07814, protein\nActivity: Kd = 32.4 nM (pChEMBL 7.49)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0845"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "937174-76-0", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-UHFFFAOYSA-N", "target_uniprot": "P04629", "target_gene": "TRKA", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 937174-76-0\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21\nTarget: TRKA (P04629), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0846"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "JNJ-7777120", "compound_smiles": "CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1", "compound_inchikey": "HUQJRYMLJBBEDO-UHFFFAOYSA-N", "target_uniprot": "P51956", "target_gene": "NEK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: JNJ-7777120\nSMILES: CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1\nTarget: NEK3 (P51956), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0847"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24824798", "compound_smiles": "O=c1c(-c2ccccc2)c[nH]n1-c1cccc([N+](=O)[O-])c1", "compound_inchikey": "IFHVHRQHVSBXAS-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24824798\nSMILES: O=c1c(-c2ccccc2)c[nH]n1-c1cccc([N+](=O)[O-])c1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0848"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "FLUPHENAZINE", "compound_smiles": "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1", "compound_inchikey": "PLDUPXSUYLZYBN-UHFFFAOYSA-N", "target_uniprot": "P38398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: FLUPHENAZINE\nSMILES: OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1\nTarget: P38398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0849"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-", "compound_smiles": "NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1", "compound_inchikey": "RZIDZIGAXXNODG-UHFFFAOYSA-N", "target_uniprot": "P05181", "target_gene": null, "target_family": null, "num_active_targets": 5, "num_inactive_targets": 2, "active_context": "Known active against: S6K1, AKT2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-\nSMILES: NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1\nTarget: P05181, protein\nContext: Known active against: S6K1, AKT2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0850"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID103904642", "compound_smiles": "CN(c1ccccc1CNc1nc(N)nc2[nH]ccc12)S(C)(=O)=O", "compound_inchikey": "YMPQGMJCDSFOMH-UHFFFAOYSA-N", "target_uniprot": "Q7L7X3", "target_gene": "TAOK1", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: AURKB", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103904642\nSMILES: CN(c1ccccc1CNc1nc(N)nc2[nH]ccc12)S(C)(=O)=O\nTarget: TAOK1 (Q7L7X3), kinase\nContext: Known active against: AURKB\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0851"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14735695", "compound_smiles": "Cc1cccc(C)c1NC(=O)N1CCN(c2nc3ccccc3s2)CC1", "compound_inchikey": "OVKRHBNOCCTYSM-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14735695\nSMILES: Cc1cccc(C)c1NC(=O)N1CCN(c2nc3ccccc3s2)CC1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0852"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22410500", "compound_smiles": "COc1cc(C(=O)O)cc(NC(=O)c2cccs2)c1OC", "compound_inchikey": "QUZCEXGURFAJGD-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22410500\nSMILES: COc1cc(C(=O)O)cc(NC(=O)c2cccs2)c1OC\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0853"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "c[Nle-Asp-D-Nal(2')-Arg-Trp-Glu]-NH2", "compound_smiles": "CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC(=O)O)NC1=O", "compound_inchikey": "VKDMHINLWUJYEZ-XBWXEZBPSA-N", "target_uniprot": "P41968", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2006, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: c[Nle-Asp-D-Nal(2')-Arg-Trp-Glu]-NH2\nSMILES: CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CC(=O)O)NC1=O\nTarget: P41968, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0854"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N2-(3,5-dichloropyridin-2-yl)-3,6-diethyl-N5-(1-phenylethyl)pyrazine-2,5-diamine", "compound_smiles": "CCc1nc(NC(C)c2ccccc2)c(CC)nc1Nc1ncc(Cl)cc1Cl", "compound_inchikey": "LDEKKTLRXJSKCX-UHFFFAOYSA-N", "target_uniprot": "P34998", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2007, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N2-(3,5-dichloropyridin-2-yl)-3,6-diethyl-N5-(1-phenylethyl)pyrazine-2,5-diamine\nSMILES: CCc1nc(NC(C)c2ccccc2)c(CC)nc1Nc1ncc(Cl)cc1Cl\nTarget: P34998, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0855"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "7-benzyloxy-3,4-dihydrobenzo[e][1,2]oxathiine-2,2-dioxide", "compound_smiles": "O=S1(=O)CCc2ccc(OCc3ccccc3)cc2O1", "compound_inchikey": "PEEJNSCCZQCMIN-UHFFFAOYSA-N", "target_uniprot": "P00915", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 7-benzyloxy-3,4-dihydrobenzo[e][1,2]oxathiine-2,2-dioxide\nSMILES: O=S1(=O)CCc2ccc(OCc3ccccc3)cc2O1\nTarget: P00915, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0856"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(-)(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(tert-butyl)pyridine-3-sulfonamide", "compound_smiles": "CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1", "compound_inchikey": "IVYWKCAOPCHVMX-UHFFFAOYSA-N", "target_uniprot": "P49841", "target_gene": "GSK3B", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (-)(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(tert-butyl)pyridine-3-sulfonamide\nSMILES: CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1\nTarget: GSK3B (P49841), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0857"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "1-(4-Fluorophenyl)-3-(pyridin-4-ylmethyl)urea::US11452717, Compound TableB-2.1", "compound_smiles": "O=C(NCc1ccncc1)Nc1ccc(F)cc1", "compound_inchikey": "VRACOZNWSSHEAU-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(4-Fluorophenyl)-3-(pyridin-4-ylmethyl)urea::US11452717, Compound TableB-2.1\nSMILES: O=C(NCc1ccncc1)Nc1ccc(F)cc1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0858"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-chloro-N-((1R,2S,4S)-4-(hydroxymethyl)-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclopentyl)thiophene-2-carboxamide", "compound_smiles": "O=C(N[C@H]1C[C@H](CO)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1", "compound_inchikey": "LWARIAPUYJUPKK-JCGIZDLHSA-N", "target_uniprot": "P00750", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.7", "pchembl_value": 4.6777807052660805, "publication_year": 2007, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-chloro-N-((1R,2S,4S)-4-(hydroxymethyl)-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)cyclopentyl)thiophene-2-carboxamide\nSMILES: O=C(N[C@H]1C[C@H](CO)C[C@H]1NC(=O)c1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1\nTarget: P00750, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.7\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0859"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "NORSTICTIC ACID", "compound_smiles": "Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O", "compound_inchikey": "IEVVSJFLBYOUCJ-UHFFFAOYSA-N", "target_uniprot": "P04637", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: NORSTICTIC ACID\nSMILES: Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O\nTarget: P04637, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0860"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Sunitinib", "compound_smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C", "compound_inchikey": "WINHZLLDWRZWRT-UHFFFAOYSA-N", "target_uniprot": "Q04912", "target_gene": "MST1R", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Sunitinib\nSMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C\nTarget: MST1R (Q04912), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0861"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26663046", "compound_smiles": "COc1ccc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)c(OC)c1OC", "compound_inchikey": "OXNRLOKLAIEJIC-DJKKODMXSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26663046\nSMILES: COc1ccc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)c(OC)c1OC\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0862"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "P-TOLUENESULFONAMIDE", "compound_smiles": "Cc1ccc(S(N)(=O)=O)cc1", "compound_inchikey": "LMYRWZFENFIFIT-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: P-TOLUENESULFONAMIDE\nSMILES: Cc1ccc(S(N)(=O)=O)cc1\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0863"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "6-(4-((1H-indazol- 5-yl)amino)-6- benzylpyrimidin-2- yl)-N-isopropyl-1H- indole-2- carboxamide::US11390609, Compound TDI01898", "compound_smiles": "CC(C)NC(=O)c1cc2ccc(-c3nc(Cc4ccccc4)cc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1", "compound_inchikey": "CDGWMWYGUBSHEK-UHFFFAOYSA-N", "target_uniprot": "Q13464", "target_gene": "ROCK1", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: ROCK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 6-(4-((1H-indazol- 5-yl)amino)-6- benzylpyrimidin-2- yl)-N-isopropyl-1H- indole-2- carboxamide::US11390609, Compound TDI01898\nSMILES: CC(C)NC(=O)c1cc2ccc(-c3nc(Cc4ccccc4)cc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1\nTarget: ROCK1 (Q13464), kinase\nContext: Known active against: ROCK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0864"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49824742", "compound_smiles": "CCOC(=O)C1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1", "compound_inchikey": "FORQBKKGQBHPBA-UHFFFAOYSA-N", "target_uniprot": "P01215", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49824742\nSMILES: CCOC(=O)C1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1\nTarget: P01215, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0865"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US10329282, Compound TDI01161::US11390609, Compound TDI01161", "compound_smiles": "O=C(Nc1ccncn1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1", "compound_inchikey": "HPOJEULFQYZBBP-UHFFFAOYSA-N", "target_uniprot": "Q13464", "target_gene": "ROCK1", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: ROCK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US10329282, Compound TDI01161::US11390609, Compound TDI01161\nSMILES: O=C(Nc1ccncn1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1\nTarget: ROCK1 (Q13464), kinase\nContext: Known active against: ROCK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0866"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "US10172858, Table 1.19", "compound_smiles": "COC(=O)Nc1noc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc12", "compound_inchikey": "FCNULDOBLQEJIA-UHFFFAOYSA-N", "target_uniprot": "P42336", "target_gene": "PIK3CA", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US10172858, Table 1.19\nSMILES: COC(=O)Nc1noc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc12\nTarget: PIK3CA (P42336), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0867"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "3-(3-Bromo-2-furoyl)-3,7-diazabicyclo[3.3.1]nonane", "compound_smiles": "O=C(c1occc1Br)N1CC2CNCC(C2)C1", "compound_inchikey": "MTYYINDDZCLHDE-UHFFFAOYSA-N", "target_uniprot": "P43681", "activity_type": "Ki", "activity_value_nm": 17.0, "pchembl_value": 7.77, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-(3-Bromo-2-furoyl)-3,7-diazabicyclo[3.3.1]nonane\nSMILES: O=C(c1occc1Br)N1CC2CNCC(C2)C1\nTarget: P43681, protein\nActivity: Ki = 17.0 nM (pChEMBL 7.77)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0868"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "547757-23-3", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl", "compound_inchikey": "MIDKPVLYXNLFGZ-UHFFFAOYSA-N", "target_uniprot": "Q9Y6R4", "target_gene": "MAP3K4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 547757-23-3\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl\nTarget: MAP3K4 (Q9Y6R4), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0869"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-(1-(3-(2-(methylsulfonyl)ethylamino)propyl)-1H-pyrazol-4-yl)quinoxalin-6-amine", "compound_smiles": "COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCNCCS(C)(=O)=O)c4)nc3c2)c1", "compound_inchikey": "RUEUJHIYTXZELK-UHFFFAOYSA-N", "target_uniprot": "P11362", "target_gene": "FGFR1", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: FGFR4, FGFR2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(cyclopropylmethyl)-N-(3,5-dimethoxyphenyl)-3-(1-(3-(2-(methylsulfonyl)ethylamino)propyl)-1H-pyrazol-4-yl)quinoxalin-6-amine\nSMILES: COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCNCCS(C)(=O)=O)c4)nc3c2)c1\nTarget: FGFR1 (P11362), kinase\nContext: Known active against: FGFR4, FGFR2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0870"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID49715901", "compound_smiles": "CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3c(Cl)cccc3Cl)s2)cc1.[Cl-]", "compound_inchikey": "BQOXWTWXGDCHGV-UHFFFAOYSA-M", "target_uniprot": "P47898", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 92 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49715901\nSMILES: CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3c(Cl)cccc3Cl)s2)cc1.[Cl-]\nTarget: P47898, protein\nResult: Best measurement: 92 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0871"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905618", "compound_smiles": "COc1cc(C=C(C#N)c2nc3cc(C)ccc3[nH]2)c(Br)cc1O", "compound_inchikey": "PNKALLUVKOKYHZ-UHFFFAOYSA-N", "target_uniprot": "Q13153", "target_gene": "PAK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905618\nSMILES: COc1cc(C=C(C#N)c2nc3cc(C)ccc3[nH]2)c(Br)cc1O\nTarget: PAK1 (Q13153), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0872"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Tofacitinib", "compound_smiles": "CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12", "compound_inchikey": "UJLAWZDWDVHWOW-UHFFFAOYSA-N", "target_uniprot": "Q8IVW4", "target_gene": "CDKL3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Tofacitinib\nSMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12\nTarget: CDKL3 (Q8IVW4), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0873"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "MOLIBRESIB", "compound_smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21", "compound_inchikey": "AAAQFGUYHFJNHI-SFHVURJKSA-N", "target_uniprot": "Q8TAF3", "activity_type": "Kd", "activity_value_nm": 31.0, "pchembl_value": 7.51, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: MOLIBRESIB\nSMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21\nTarget: Q8TAF3, protein\nActivity: Kd = 31.0 nM (pChEMBL 7.51)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0874"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-(6-(6-(isopropylamino)-1H-indazol-1-yl)pyrazin-2-yl)-3-methoxybenzoic acid", "compound_smiles": "COc1cc(C(=O)O)ccc1-c1cncc(-n2ncc3ccc(NC(C)C)cc32)n1", "compound_inchikey": "RVBGRABSPJIVJG-UHFFFAOYSA-N", "target_uniprot": "P11309", "target_gene": "PIM1", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: CSNK2A1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(6-(6-(isopropylamino)-1H-indazol-1-yl)pyrazin-2-yl)-3-methoxybenzoic acid\nSMILES: COc1cc(C(=O)O)ccc1-c1cncc(-n2ncc3ccc(NC(C)C)cc32)n1\nTarget: PIM1 (P11309), kinase\nContext: Known active against: CSNK2A1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0875"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "4-[4-(4-Chloro-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine", "compound_smiles": "CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(Cl)cc2)cs1", "compound_inchikey": "OMMIMDGHTTXEFT-UHFFFAOYSA-N", "target_uniprot": "P09871", "activity_type": "Ki", "activity_value_nm": 436.0, "pchembl_value": 6.36, "publication_year": 2004, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-[4-(4-Chloro-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine\nSMILES: CSc1sc(C(=N)N)cc1-c1nc(-c2ccc(Cl)cc2)cs1\nTarget: P09871, protein\nActivity: Ki = 436.0 nM (pChEMBL 6.36)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0876"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "1-((3,5-dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)propan-2-ol", "compound_smiles": "COc1cc(OC)cc(N(CC(C)O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", "compound_inchikey": "RELGFRXCVJYWMA-UHFFFAOYSA-N", "target_uniprot": "P11362", "target_gene": "FGFR1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-((3,5-dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)propan-2-ol\nSMILES: COc1cc(OC)cc(N(CC(C)O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1\nTarget: FGFR1 (P11362), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0877"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "5-Fluoro-2-phenylbenzo[d]isothiazol-3(2H)-one", "compound_smiles": "O=c1c2cc(F)ccc2sn1-c1ccccc1", "compound_inchikey": "ZTQXZKHEMCRFEP-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-Fluoro-2-phenylbenzo[d]isothiazol-3(2H)-one\nSMILES: O=c1c2cc(F)ccc2sn1-c1ccccc1\nTarget: P63092, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0878"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "GENISTEIN", "compound_smiles": "O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12", "compound_inchikey": "TZBJGXHYKVUXJN-UHFFFAOYSA-N", "target_uniprot": "P04637", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GENISTEIN\nSMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12\nTarget: P04637, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0879"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID22408548", "compound_smiles": "Nc1ccnn1Cc1cccs1", "compound_inchikey": "KFEVMOCBDLBBKX-UHFFFAOYSA-N", "target_uniprot": "P27695", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22408548\nSMILES: Nc1ccnn1Cc1cccs1\nTarget: P27695, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0880"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Brivanib", "compound_smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1", "compound_inchikey": "WCWUXEGQKLTGDX-UHFFFAOYSA-N", "target_uniprot": "Q9UPZ9", "target_gene": "ICK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Brivanib\nSMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1\nTarget: ICK (Q9UPZ9), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0881"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17515659", "compound_smiles": "O=C1c2cccc(OCc3ccc(F)cc3)c2CCN1Cc1ccccc1", "compound_inchikey": "VACAZYQVEDLRNR-UHFFFAOYSA-N", "target_uniprot": "Q9Y239", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17515659\nSMILES: O=C1c2cccc(OCc3ccc(F)cc3)c2CCN1Cc1ccccc1\nTarget: Q9Y239, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0882"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-Methyl-6-[3-(3-trifluoromethyl-phenyl)-ureido]-benzoic acid", "compound_smiles": "Cc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1C(=O)O", "compound_inchikey": "JVGXDQXRBGMJEM-UHFFFAOYSA-N", "target_uniprot": "P39086", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2003, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-Methyl-6-[3-(3-trifluoromethyl-phenyl)-ureido]-benzoic acid\nSMILES: Cc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1C(=O)O\nTarget: P39086, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0883"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Neratinib", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C", "compound_inchikey": "JWNPDZNEKVCWMY-UHFFFAOYSA-N", "target_uniprot": "P17948", "target_gene": "FLT1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Neratinib\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C\nTarget: FLT1 (P17948), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0884"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "1-((4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)azetidine-3-carboxamide", "compound_smiles": "COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC(C(N)=O)C1", "compound_inchikey": "GVCKAAILNIXCRU-UHFFFAOYSA-N", "target_uniprot": "Q16539", "target_gene": "p38-alpha", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 5.0, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-((4-(3-chloro-2-fluorophenylamino)-7-methoxyquinazolin-6-yl)methyl)azetidine-3-carboxamide\nSMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC(C(N)=O)C1\nTarget: p38-alpha (Q16539), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0885"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US10829478, Compound 85::US9926281, Compound 468", "compound_smiles": "CC(C)c1cc(N2CCN(C(=O)CC[C@@]3(C)NC(=O)NC3=O)C[C@@H]2C)ccc1Cl", "compound_inchikey": "IHUSTZPAIOXIAB-LHSJRXKWSA-N", "target_uniprot": "P45452", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US10829478, Compound 85::US9926281, Compound 468\nSMILES: CC(C)c1cc(N2CCN(C(=O)CC[C@@]3(C)NC(=O)NC3=O)C[C@@H]2C)ccc1Cl\nTarget: P45452, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0886"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "PF-00562271", "compound_smiles": "CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O", "compound_inchikey": "MZDKLVOWGIOKTN-UHFFFAOYSA-N", "target_uniprot": "P16083", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: PF-00562271\nSMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O\nTarget: P16083, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0887"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "GRANISETRON", "compound_smiles": "CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2", "compound_inchikey": "MFWNKCLOYSRHCJ-UHFFFAOYSA-N", "target_uniprot": "P42345", "target_gene": "MTOR", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: GRANISETRON\nSMILES: CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2\nTarget: MTOR (P42345), kinase\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0888"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SGI-1776", "compound_smiles": "CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1", "compound_inchikey": "MHXGEROHKGDZGO-UHFFFAOYSA-N", "target_uniprot": "O43683", "target_gene": null, "target_family": null, "num_active_targets": 9, "num_inactive_targets": 11, "active_context": "Known active against: PIM2, PIM3", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SGI-1776\nSMILES: CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1\nTarget: O43683, protein\nContext: Known active against: PIM2, PIM3\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0889"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(7-(6-Aminopyridin-3-yl)-2,3-dihydrobenz[f][1,4]oxazepin-4(5H)-yl)(3-fluoro-2-methyl-4-(methylsulfonyl)phenyl)-methanone", "compound_smiles": "Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F", "compound_inchikey": "LNFBAYSBVQBKFR-UHFFFAOYSA-N", "target_uniprot": "Q9Y478", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2013, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (7-(6-Aminopyridin-3-yl)-2,3-dihydrobenz[f][1,4]oxazepin-4(5H)-yl)(3-fluoro-2-methyl-4-(methylsulfonyl)phenyl)-methanone\nSMILES: Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F\nTarget: Q9Y478, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0890"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID85198156", "compound_smiles": "COc1ccc(-c2cc3cc4c(cc3cn2)OCO4)cc1", "compound_inchikey": "BIAWRQJFFNQNFC-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID85198156\nSMILES: COc1ccc(-c2cc3cc4c(cc3cn2)OCO4)cc1\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0891"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4247407", "compound_smiles": "CCC1CCCCN1C1Sc2ccc(C(=O)OC)cc2NC1=O", "compound_inchikey": "QTDWUILPNWDZMW-UHFFFAOYSA-N", "target_uniprot": "P37840", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4247407\nSMILES: CCC1CCCCN1C1Sc2ccc(C(=O)OC)cc2NC1=O\nTarget: P37840, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0892"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26726795", "compound_smiles": "Cc1ccc(S(=O)(=O)CCN2C=CC(C(F)(F)F)=NCC2)cc1", "compound_inchikey": "CKOJKUOVUDKDDH-UHFFFAOYSA-N", "target_uniprot": "P48426", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26726795\nSMILES: Cc1ccc(S(=O)(=O)CCN2C=CC(C(F)(F)F)=NCC2)cc1\nTarget: P48426, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0893"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "2-(2-(1H-indazol-5-ylamino)pyrimidin-4-ylamino)benzoic acid", "compound_smiles": "O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1", "compound_inchikey": "GCBJDOWIQHMCMR-UHFFFAOYSA-N", "target_uniprot": "O15530", "activity_type": "Ki", "activity_value_nm": 79.43, "pchembl_value": 7.1, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PDPK1", "target_family": "kinase", "context_text": "Compound: 2-(2-(1H-indazol-5-ylamino)pyrimidin-4-ylamino)benzoic acid\nSMILES: O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1\nTarget: PDPK1 (O15530), kinase\nActivity: Ki = 79.4 nM (pChEMBL 7.10)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0894"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(R)-1-{(1S,2S)-4,6-Dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluoro-phenoxy]-indan-2-yl}-pyrrolidin-3-ol hydrochloride", "compound_smiles": "Cc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)c(F)c1.Cl", "compound_inchikey": "MDJADLPQDRFYIJ-SIVZDDAJSA-N", "target_uniprot": "Q14940", "activity_type": "IC50", "activity_value_nm": 291.0, "pchembl_value": 6.54, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (R)-1-{(1S,2S)-4,6-Dichloro-1-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-fluoro-phenoxy]-indan-2-yl}-pyrrolidin-3-ol hydrochloride\nSMILES: Cc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)c(F)c1.Cl\nTarget: Q14940, protein\nActivity: IC50 = 291.0 nM (pChEMBL 6.54)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0895"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "N-(3-(4-cyanothiophen-2-yl)-1H-pyrazol-5-yl)-4-(1-methylpiperidin-4-ylamino)benzamide", "compound_smiles": "CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1", "compound_inchikey": "HGLWPJISHDLCTE-UHFFFAOYSA-N", "target_uniprot": "P10721", "activity_type": "Kd", "activity_value_nm": 2.2, "pchembl_value": 8.66, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "KIT", "target_family": "kinase", "context_text": "Compound: N-(3-(4-cyanothiophen-2-yl)-1H-pyrazol-5-yl)-4-(1-methylpiperidin-4-ylamino)benzamide\nSMILES: CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1\nTarget: KIT (P10721), kinase\nActivity: Kd = 2.2 nM (pChEMBL 8.66)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0896"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "TESTOSTERONE", "compound_smiles": "C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O", "compound_inchikey": "MUMGGOZAMZWBJJ-DYKIIFRCSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: TESTOSTERONE\nSMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0897"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "5'-(4-methoxyphenyl)-6-propyl-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-2(1H)-one", "compound_smiles": "CCCc1ccc2c(c1)NC(=O)C21NN=C(c2ccc(OC)cc2)S1", "compound_inchikey": "HBXVEQHRTCDTPV-UHFFFAOYSA-N", "target_uniprot": "O75173", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5'-(4-methoxyphenyl)-6-propyl-3'H-spiro[indole-3,2'-[1,3,4]thiadiazol]-2(1H)-one\nSMILES: CCCc1ccc2c(c1)NC(=O)C21NN=C(c2ccc(OC)cc2)S1\nTarget: O75173, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0898"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905252", "compound_smiles": "OCCCn1cnc(-c2ccc(F)cc2)c1-c1ccncc1", "compound_inchikey": "LDNDTZTXPRCUJS-UHFFFAOYSA-N", "target_uniprot": "P53667", "target_gene": "LIMK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905252\nSMILES: OCCCn1cnc(-c2ccc(F)cc2)c1-c1ccncc1\nTarget: LIMK1 (P53667), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0899"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "AZD-8330", "compound_smiles": "Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O", "compound_inchikey": "RWEVIPRMPFNTLO-UHFFFAOYSA-N", "target_uniprot": "Q14289", "target_gene": "PYK2", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: AZD-8330\nSMILES: Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O\nTarget: PYK2 (Q14289), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0900"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "Naphthalene-2-sulfonic acid (4-{[(naphthalen-2-ylmethyl)-amino]-methyl}-cyclohexylmethyl)-amide", "compound_smiles": "O=S(=O)(NC[C@H]1CC[C@H](CNCc2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1", "compound_inchikey": "RAXITVOBPBHKDQ-YHBQERECSA-N", "target_uniprot": "Q15761", "activity_type": "Ki", "activity_value_nm": 32.0, "pchembl_value": 7.5, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: Naphthalene-2-sulfonic acid (4-{[(naphthalen-2-ylmethyl)-amino]-methyl}-cyclohexylmethyl)-amide\nSMILES: O=S(=O)(NC[C@H]1CC[C@H](CNCc2ccc3ccccc3c2)CC1)c1ccc2ccccc2c1\nTarget: Q15761, protein\nActivity: Ki = 32.0 nM (pChEMBL 7.50)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0901"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4240504", "compound_smiles": "Cc1ccc(C(C(=O)NC2CCCCC2)N2CCCC2)cc1", "compound_inchikey": "IWLNQHMTSAKSQU-UHFFFAOYSA-N", "target_uniprot": "O00167", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4240504\nSMILES: Cc1ccc(C(C(=O)NC2CCCCC2)N2CCCC2)cc1\nTarget: O00167, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0902"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1-(4-(5-(3-(pyridin-2-yl)-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid", "compound_smiles": "O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1", "compound_inchikey": "UISONOSIQKJKKZ-UHFFFAOYSA-N", "target_uniprot": "P05177", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-(4-(5-(3-(pyridin-2-yl)-4-(trifluoromethyl)isoxazol-5-yl)-1,2,4-oxadiazol-3-yl)benzyl)azetidine-3-carboxylic acid\nSMILES: O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1\nTarget: P05177, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0903"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "3-(9H-Pyrido[2,3-b]indol-4-ylamino)phenol", "compound_smiles": "Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1", "compound_inchikey": "RXPZOSHFGJWSLQ-UHFFFAOYSA-N", "target_uniprot": "Q96PY6", "target_gene": "NEK1", "target_family": "kinase", "num_active_targets": 6, "num_inactive_targets": 2, "active_context": "Known active against: AURKC, ACVR1, ALK", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-(9H-Pyrido[2,3-b]indol-4-ylamino)phenol\nSMILES: Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1\nTarget: NEK1 (Q96PY6), kinase\nContext: Known active against: AURKC, ACVR1, ALK\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0904"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "CABOZANTINIB", "compound_smiles": "COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC", "compound_inchikey": "ONIQOQHATWINJY-UHFFFAOYSA-N", "target_uniprot": "O95382", "target_gene": "ASK2", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: CABOZANTINIB\nSMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC\nTarget: ASK2 (O95382), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0905"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID864606", "compound_smiles": "COC(=O)c1ccccc1NC(=O)c1sc(=S)n(C)c1N", "compound_inchikey": "BGIZQPMUHKCJQO-UHFFFAOYSA-N", "target_uniprot": "Q13951", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 9, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID864606\nSMILES: COC(=O)c1ccccc1NC(=O)c1sc(=S)n(C)c1N\nTarget: Q13951, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0906"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(Z)-5-(benzo[d][1,2,3]thiadiazol-6-ylmethylene)-2-(cycloheptylamino)-3,5-dihydro-4H-imidazol-4-one", "compound_smiles": "O=C1NC(NC2CCCCCC2)=N/C1=C\\c1ccc2nnsc2c1", "compound_inchikey": "QFWQVHZBLABPSP-ZROIWOOFSA-N", "target_uniprot": "P49841", "target_gene": "GSK3B", "target_family": "kinase", "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Known active against: DYRK1A, CLK4, CLK1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (Z)-5-(benzo[d][1,2,3]thiadiazol-6-ylmethylene)-2-(cycloheptylamino)-3,5-dihydro-4H-imidazol-4-one\nSMILES: O=C1NC(NC2CCCCCC2)=N/C1=C\\c1ccc2nnsc2c1\nTarget: GSK3B (P49841), kinase\nContext: Known active against: DYRK1A, CLK4, CLK1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0907"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "TARIQUIDAR", "compound_smiles": "COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2", "compound_inchikey": "LGGHDPFKSSRQNS-UHFFFAOYSA-N", "target_uniprot": "Q9UNQ0", "activity_type": "EC50", "activity_value_nm": 10.0, "pchembl_value": 8.0, "publication_year": 2013, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: TARIQUIDAR\nSMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2\nTarget: Q9UNQ0, protein\nActivity: EC50 = 10.0 nM (pChEMBL 8.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0908"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-Methylumbellifer-7-yl-beta-D-galactopyranoside", "compound_smiles": "Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12", "compound_inchikey": "YUDPTGPSBJVHCN-DZQJYWQESA-N", "target_uniprot": "P83916", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 3, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-Methylumbellifer-7-yl-beta-D-galactopyranoside\nSMILES: Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12\nTarget: P83916, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0909"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4243793", "compound_smiles": "O=C(CSc1nc(O)cc(O)n1)Nc1ccc2c(c1)CCC2", "compound_inchikey": "UDEGUSADZDFQHJ-UHFFFAOYSA-N", "target_uniprot": "P10696", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4243793\nSMILES: O=C(CSc1nc(O)cc(O)n1)Nc1ccc2c(c1)CCC2\nTarget: P10696, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0910"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Afatinib", "compound_smiles": "CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1", "compound_inchikey": "ULXXDDBFHOBEHA-UHFFFAOYSA-N", "target_uniprot": "Q16832", "target_gene": "DDR2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Afatinib\nSMILES: CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1\nTarget: DDR2 (Q16832), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0911"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "2-Hydroxy-4-(5-phenoxypyridin-3-yl)benzoic acid", "compound_smiles": "O=C(O)c1ccc(-c2cncc(Oc3ccccc3)c2)cc1O", "compound_inchikey": "QCEGCKHNSSSETG-UHFFFAOYSA-N", "target_uniprot": "P47989", "activity_type": "IC50", "activity_value_nm": 36.0, "pchembl_value": 7.44, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2-Hydroxy-4-(5-phenoxypyridin-3-yl)benzoic acid\nSMILES: O=C(O)c1ccc(-c2cncc(Oc3ccccc3)c2)cc1O\nTarget: P47989, protein\nActivity: IC50 = 36.0 nM (pChEMBL 7.44)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0912"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "DBPR-108", "compound_smiles": "CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N", "compound_inchikey": "VQKSCYBKUIDZEI-STQMWFEESA-N", "target_uniprot": "O96028", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: DBPR-108\nSMILES: CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N\nTarget: O96028, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0913"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US11691971, Example 13", "compound_smiles": "CS(=O)(=O)c1c(Nc2cc(NC(=O)C3CC3)nc3cc[nH]c(=O)c23)cccc1-c1cnn(C2CCOCC2)c1", "compound_inchikey": "RQKWCUQJOAWZPY-UHFFFAOYSA-N", "target_uniprot": "O60674", "target_gene": "JAK2", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2023, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US11691971, Example 13\nSMILES: CS(=O)(=O)c1c(Nc2cc(NC(=O)C3CC3)nc3cc[nH]c(=O)c23)cccc1-c1cnn(C2CCOCC2)c1\nTarget: JAK2 (O60674), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0914"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruboxistaurin", "compound_smiles": "CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1", "compound_inchikey": "ZCBUQCWBWNUWSU-UHFFFAOYSA-N", "target_uniprot": "Q9NY57", "target_gene": "YANK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruboxistaurin\nSMILES: CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1\nTarget: YANK2 (Q9NY57), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0915"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(S)-1-Acryloyl-N-[4-(3-chloro-2-fluorophenylamino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide", "compound_smiles": "C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC", "compound_inchikey": "TXSZGBMOPCXBTP-FQEVSTJZSA-N", "target_uniprot": "P16234", "target_gene": "PDGFRA", "target_family": "kinase", "num_active_targets": 6, "num_inactive_targets": 1, "active_context": "Known active against: RET, LCK, SRC", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-1-Acryloyl-N-[4-(3-chloro-2-fluorophenylamino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide\nSMILES: C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OCCOC\nTarget: PDGFRA (P16234), kinase\nContext: Known active against: RET, LCK, SRC\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0916"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "piperidin-4-ylmethyl 3'-chlorobiphenyl-2-carboxylate", "compound_smiles": "O=C(OCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1", "compound_inchikey": "NUZHAISLCVBFBN-UHFFFAOYSA-N", "target_uniprot": "P11229", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: piperidin-4-ylmethyl 3'-chlorobiphenyl-2-carboxylate\nSMILES: O=C(OCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1\nTarget: P11229, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0917"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "MOLIBRESIB", "compound_smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21", "compound_inchikey": "AAAQFGUYHFJNHI-SFHVURJKSA-N", "target_uniprot": "P68366", "activity_type": "Kd", "activity_value_nm": 102.0, "pchembl_value": 6.99, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: MOLIBRESIB\nSMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21\nTarget: P68366, protein\nActivity: Kd = 102.0 nM (pChEMBL 6.99)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0918"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4242273", "compound_smiles": "CN1c2cccc3cccc(c23)N(C)C1(C)C", "compound_inchikey": "MWDXCMRAXBNEEH-UHFFFAOYSA-N", "target_uniprot": "P10696", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4242273\nSMILES: CN1c2cccc3cccc(c23)N(C)C1(C)C\nTarget: P10696, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0919"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "5-(2-chlorophenyl)-4H-1,2,4-triazole-3-thiol", "compound_smiles": "Sc1n[nH]c(-c2ccccc2Cl)n1", "compound_inchikey": "QYWRKNBGNJZYLS-UHFFFAOYSA-N", "target_uniprot": "P35637", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-(2-chlorophenyl)-4H-1,2,4-triazole-3-thiol\nSMILES: Sc1n[nH]c(-c2ccccc2Cl)n1\nTarget: P35637, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0920"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Axitinib", "compound_smiles": "CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1", "compound_inchikey": "RITAVMQDGBJQJZ-UHFFFAOYSA-N", "target_uniprot": "Q9P0L2", "target_gene": "MARK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Axitinib\nSMILES: CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1\nTarget: MARK1 (Q9P0L2), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0921"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14746407", "compound_smiles": "O=C1C2CC=CCC2C(=O)N1c1nc[nH]n1", "compound_inchikey": "MUAFEYNQIJSFHU-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14746407\nSMILES: O=C1C2CC=CCC2C(=O)N1c1nc[nH]n1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0922"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22402211", "compound_smiles": "O=C(N/N=C/c1cccc(F)c1)c1c(O)nc2ccccc2c1O", "compound_inchikey": "KSLUQJNZDPPKRL-DJKKODMXSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22402211\nSMILES: O=C(N/N=C/c1cccc(F)c1)c1c(O)nc2ccccc2c1O\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0923"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "CLADRIBINE", "compound_smiles": "Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1", "compound_inchikey": "PTOAARAWEBMLNO-KVQBGUIXSA-N", "target_uniprot": "P11142", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 6, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: CLADRIBINE\nSMILES: Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1\nTarget: P11142, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0924"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14746971", "compound_smiles": "CCOC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccccn1", "compound_inchikey": "HMCNYMDKAHMRIU-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14746971\nSMILES: CCOC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccccn1\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0925"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-Methyl-3-(((3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl)methyl)-amino)benzamide", "compound_smiles": "CNC(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1", "compound_inchikey": "MSYSXAOSMCNJKL-UHFFFAOYSA-N", "target_uniprot": "P17252", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Known active against: ROCK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-Methyl-3-(((3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl)methyl)-amino)benzamide\nSMILES: CNC(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1\nTarget: P17252, protein\nContext: Known active against: ROCK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0926"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID49643784", "compound_smiles": "CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCCN1CCOCC1", "compound_inchikey": "OCCBEYIVJPPUMA-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49643784\nSMILES: CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCCN1CCOCC1\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0927"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "triethylamine hemi(((((2R,3S,4R,5R)-3,4-dihydroxy-5-((Z)-2-oxo-4-(4-(trifluoromethyl)benzyloxyimino)-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methoxy)oxidophosphoryl)methylphosphonate)", "compound_smiles": "CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\\OCc2ccc(C(F)(F)F)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O", "compound_inchikey": "QWSOMDIYNCKXOO-BWBFMJMBSA-N", "target_uniprot": "Q15077", "activity_type": "EC50", "activity_value_nm": 571.0, "pchembl_value": 6.24, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: triethylamine hemi(((((2R,3S,4R,5R)-3,4-dihydroxy-5-((Z)-2-oxo-4-(4-(trifluoromethyl)benzyloxyimino)-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methoxy)oxidophosphoryl)methylphosphonate)\nSMILES: CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\\OCc2ccc(C(F)(F)F)cc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O\nTarget: Q15077, protein\nActivity: EC50 = 571.0 nM (pChEMBL 6.24)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0928"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(+/-)-2-Cyano-1-{[trans-3-(1H-imidazol-4-yl)cyclopentyl]methyl}-3-(3-phenylpropyl)guanidine", "compound_smiles": "N#C/N=C(/NCCCc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1", "compound_inchikey": "CKOTYYLRRLWBGH-ROUUACIJSA-N", "target_uniprot": "P35367", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (+/-)-2-Cyano-1-{[trans-3-(1H-imidazol-4-yl)cyclopentyl]methyl}-3-(3-phenylpropyl)guanidine\nSMILES: N#C/N=C(/NCCCc1ccccc1)NC[C@H]1CC[C@H](c2c[nH]cn2)C1\nTarget: P35367, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0929"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "2-(3-cyano-6-(4-fluorophenyl)-4-phenylpyridin-2-ylthio)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide", "compound_smiles": "CCc1nnc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c2C#N)s1", "compound_inchikey": "LGBTZTVEMHLZST-UHFFFAOYSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(3-cyano-6-(4-fluorophenyl)-4-phenylpyridin-2-ylthio)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide\nSMILES: CCc1nnc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c2C#N)s1\nTarget: P42858, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0930"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "5-(5-amino-2-[[3-(difluoromethoxy)pyridin-2-yl] methyl]-7-(4-fluorophenyl)-[l, 2,4]Jtriazolo[l,5-c] pyrimidin-8-yl)-1-methyl-1,2-dihydropyridin-2-one::US10858365, Compound 20::US11629147, Cmpd. 20", "compound_smiles": "Cn1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4OC(F)F)nc23)ccc1=O", "compound_inchikey": "IVLZUGWDYRIRPP-UHFFFAOYSA-N", "target_uniprot": "P0DMS8", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Active against 3 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-(5-amino-2-[[3-(difluoromethoxy)pyridin-2-yl] methyl]-7-(4-fluorophenyl)-[l, 2,4]Jtriazolo[l,5-c] pyrimidin-8-yl)-1-methyl-1,2-dihydropyridin-2-one::US10858365, Compound 20::US11629147, Cmpd. 20\nSMILES: Cn1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4OC(F)F)nc23)ccc1=O\nTarget: P0DMS8, protein\nContext: Active against 3 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0931"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22413732", "compound_smiles": "CC(C)(Nc1ccccc1)C(=O)c1ccccc1", "compound_inchikey": "YDJBLSIFYOHFBX-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22413732\nSMILES: CC(C)(Nc1ccccc1)C(=O)c1ccccc1\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0932"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14741052", "compound_smiles": "CN(C)CCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N", "compound_inchikey": "ZXKRJNLHDKMEPP-UHFFFAOYSA-N", "target_uniprot": "Q9NUW8", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14741052\nSMILES: CN(C)CCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N\nTarget: Q9NUW8, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0933"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17415430", "compound_smiles": "CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1", "compound_inchikey": "IMLRWXNCJUEBEP-VGOFMYFVSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17415430\nSMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0934"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US9346798, 105", "compound_smiles": "COc1cc(Cl)ccc1N1C[C@@H](C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21", "compound_inchikey": "MLHVNNQJJGKNCL-GFCCVEGCSA-N", "target_uniprot": "Q14524", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US9346798, 105\nSMILES: COc1cc(Cl)ccc1N1C[C@@H](C)Oc2cc(S(=O)(=O)Nc3nccs3)ccc21\nTarget: Q14524, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0935"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Axitinib", "compound_smiles": "CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1", "compound_inchikey": "RITAVMQDGBJQJZ-UHFFFAOYSA-N", "target_uniprot": "P37173", "target_gene": "TGFBR2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Axitinib\nSMILES: CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1\nTarget: TGFBR2 (P37173), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0936"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49641402", "compound_smiles": "CCOC(=O)c1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2", "compound_inchikey": "WXSNKVBZNWFPKC-UHFFFAOYSA-N", "target_uniprot": "P63279", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49641402\nSMILES: CCOC(=O)c1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2\nTarget: P63279, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0937"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "FRAXIDIN METHYL ETHER", "compound_smiles": "COc1cc2ccc(=O)oc2c(OC)c1OC", "compound_inchikey": "RAYQKHLZHPFYEJ-UHFFFAOYSA-N", "target_uniprot": "P55210", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: FRAXIDIN METHYL ETHER\nSMILES: COc1cc2ccc(=O)oc2c(OC)c1OC\nTarget: P55210, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0938"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "841290-81-1", "compound_smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1", "compound_inchikey": "UXDRJPYSTZHIOE-UHFFFAOYSA-N", "target_uniprot": "Q16566", "target_gene": "CAMK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 841290-81-1\nSMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1\nTarget: CAMK4 (Q16566), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0939"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "N-[6-[3-(cyclopropylsulfonylamino)phenyl]-1H-indazol-3-yl]cyclopropanecarboxamide", "compound_smiles": "O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12)C1CC1", "compound_inchikey": "HJDMEPOCEJXNJU-UHFFFAOYSA-N", "target_uniprot": "O75716", "activity_type": "Ki", "activity_value_nm": 330.0, "pchembl_value": 6.48, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "STK16", "target_family": "kinase", "context_text": "Compound: N-[6-[3-(cyclopropylsulfonylamino)phenyl]-1H-indazol-3-yl]cyclopropanecarboxamide\nSMILES: O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12)C1CC1\nTarget: STK16 (O75716), kinase\nActivity: Ki = 330.0 nM (pChEMBL 6.48)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0940"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "1-[4-(4-{[5-Chloro-4-(pyrazolo[1,5-a]pyridin-3-yl)-2-pyrimidinyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)-1-piperidinyl]ethanone", "compound_smiles": "CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1", "compound_inchikey": "HXLBSRYLXTTYQD-UHFFFAOYSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-[4-(4-{[5-Chloro-4-(pyrazolo[1,5-a]pyridin-3-yl)-2-pyrimidinyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)-1-piperidinyl]ethanone\nSMILES: CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1\nTarget: P08684, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0941"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(1S,2R,3R)-1-(8-Fluoro-1,2,3,4-tetrahydropyrido[3',4':4,5]imidazo[1,2-a]pyridine-2-sulfonylamino)-2-methyl-3-phenylcyclopropanecarboxylic acid", "compound_smiles": "C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(F)ccn23)C1)C(=O)O", "compound_inchikey": "HKMCNRZPOCVMKL-DYHNYNMBSA-N", "target_uniprot": "P03956", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (1S,2R,3R)-1-(8-Fluoro-1,2,3,4-tetrahydropyrido[3',4':4,5]imidazo[1,2-a]pyridine-2-sulfonylamino)-2-methyl-3-phenylcyclopropanecarboxylic acid\nSMILES: C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c(nc3cc(F)ccn23)C1)C(=O)O\nTarget: P03956, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0942"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US9290451, 150", "compound_smiles": "CC(C)C[C@H](NC(=O)c1ccc(C2(O)COC2)c(OCC2CC2)n1)C(N)=O", "compound_inchikey": "FIYDSHDVBQXWDN-HNNXBMFYSA-N", "target_uniprot": "P21554", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US9290451, 150\nSMILES: CC(C)C[C@H](NC(=O)c1ccc(C2(O)COC2)c(OCC2CC2)n1)C(N)=O\nTarget: P21554, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0943"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "ALVOCIDIB", "compound_smiles": "CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-YVEFUNNKSA-N", "target_uniprot": "P51159", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: ALVOCIDIB\nSMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1\nTarget: P51159, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0944"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "1-(4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl)-3-(4-chloro-3-(trifluoromethyl)phenyl)urea", "compound_smiles": "O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1", "compound_inchikey": "NZCHGHMPHKCWLR-UHFFFAOYSA-N", "target_uniprot": "P16234", "activity_type": "IC50", "activity_value_nm": 223.0, "pchembl_value": 6.65, "publication_year": 2013, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PDGFRA", "target_family": "kinase", "context_text": "Compound: 1-(4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl)-3-(4-chloro-3-(trifluoromethyl)phenyl)urea\nSMILES: O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1\nTarget: PDGFRA (P16234), kinase\nActivity: IC50 = 223.0 nM (pChEMBL 6.65)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0945"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "TRETINOIN", "compound_smiles": "CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1", "compound_inchikey": "SHGAZHPCJJPHSC-YCNIQYBTSA-N", "target_uniprot": "P19793", "activity_type": "Ki", "activity_value_nm": 0.4, "pchembl_value": 9.4, "publication_year": 2002, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: TRETINOIN\nSMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1\nTarget: P19793, protein\nActivity: Ki = 0.4 nM (pChEMBL 9.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0946"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(E)-4-(2-(4-Benzylnicotinoyl)hydrazineyl)-4-oxobut-2-enoic Acid", "compound_smiles": "O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1", "compound_inchikey": "OYQFTVWCICJGMS-VOTSOKGWSA-N", "target_uniprot": "Q9Y4C1", "activity_type": "IC50", "activity_value_nm": 400.0, "pchembl_value": 6.4, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (E)-4-(2-(4-Benzylnicotinoyl)hydrazineyl)-4-oxobut-2-enoic Acid\nSMILES: O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1\nTarget: Q9Y4C1, protein\nActivity: IC50 = 400.0 nM (pChEMBL 6.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0947"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID3716098", "compound_smiles": "CCOc1cc(/C=N/n2cnnc2)cc(Br)c1O", "compound_inchikey": "JXFDBLZYQDOQSY-PJQLUOCWSA-N", "target_uniprot": "Q9HBX9", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID3716098\nSMILES: CCOc1cc(/C=N/n2cnnc2)cc(Br)c1O\nTarget: Q9HBX9, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0948"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "US10919885, Compound No. 36", "compound_smiles": "O=C(Nc1cnn(Cc2cc(F)ccc2C(F)(F)F)c1)c1cc(-c2ccco2)on1", "compound_inchikey": "CRGOBSCYQOGMIM-UHFFFAOYSA-N", "target_uniprot": "Q86SK9", "activity_type": "IC50", "activity_value_nm": 10.0, "pchembl_value": 8.0, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US10919885, Compound No. 36\nSMILES: O=C(Nc1cnn(Cc2cc(F)ccc2C(F)(F)F)c1)c1cc(-c2ccco2)on1\nTarget: Q86SK9, protein\nActivity: IC50 = 10.0 nM (pChEMBL 8.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0949"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "(S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(benzyl-methyl-carbamoyl)-2-naphthalen-2-yl-ethyl]-amide} 1-[(2-nitro-phenyl)-amide]", "compound_smiles": "CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]", "compound_inchikey": "PCVSIMQAFWRUEC-JDXGNMNLSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-Pyrrolidine-1,2-dicarboxylic acid 2-{[(S)-1-(benzyl-methyl-carbamoyl)-2-naphthalen-2-yl-ethyl]-amide} 1-[(2-nitro-phenyl)-amide]\nSMILES: CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0950"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-(6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline", "compound_smiles": "COc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1", "compound_inchikey": "FAOGJKJCGFIFLI-UHFFFAOYSA-N", "target_uniprot": "P36894", "activity_type": "IC50", "activity_value_nm": 6.78, "pchembl_value": 8.17, "publication_year": 2013, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "BMPR1A", "target_family": "kinase", "context_text": "Compound: 4-(6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline\nSMILES: COc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1\nTarget: BMPR1A (P36894), kinase\nActivity: IC50 = 6.8 nM (pChEMBL 8.17)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0951"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US8524717, 46", "compound_smiles": "CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)cc3F)cc2)CC1", "compound_inchikey": "LIVHZCAESPPPMN-CTNGQTDRSA-N", "target_uniprot": "P27338", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US8524717, 46\nSMILES: CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(F)cc3F)cc2)CC1\nTarget: P27338, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0952"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "4-Cyano-1H-imidazole-2-carboxylic Acid{2-Cyclohex-1-enyl-4-[1-(2-dimethylamino-acetyl)-piperidin-4-yl]-phenyl}-amide", "compound_smiles": "CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1", "compound_inchikey": "GUBJNPWVIUFSTR-UHFFFAOYSA-N", "target_uniprot": "Q8IW41", "target_gene": "MAPKAPK5", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 5.0, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-Cyano-1H-imidazole-2-carboxylic Acid{2-Cyclohex-1-enyl-4-[1-(2-dimethylamino-acetyl)-piperidin-4-yl]-phenyl}-amide\nSMILES: CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1\nTarget: MAPKAPK5 (Q8IW41), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0953"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "VIDOFLUDIMUS", "compound_smiles": "COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1", "compound_inchikey": "XPRDUGXOWVXZLL-UHFFFAOYSA-N", "target_uniprot": "P11473", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: VIDOFLUDIMUS\nSMILES: COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1\nTarget: P11473, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0954"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(2-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-1H-benzo[d]imidazol-2-amine", "compound_smiles": "CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c(C)c2)n1", "compound_inchikey": "MCUMGMYZZFHTMJ-UHFFFAOYSA-N", "target_uniprot": "P35968", "target_gene": "VEGFR2", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: TIE2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(2-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-1H-benzo[d]imidazol-2-amine\nSMILES: CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c(C)c2)n1\nTarget: VEGFR2 (P35968), kinase\nContext: Known active against: TIE2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0955"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Axitinib", "compound_smiles": "CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1", "compound_inchikey": "RITAVMQDGBJQJZ-UHFFFAOYSA-N", "target_uniprot": "Q9UK32", "target_gene": "RSK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Axitinib\nSMILES: CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1\nTarget: RSK4 (Q9UK32), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0956"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID14730316", "compound_smiles": "CCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1", "compound_inchikey": "YSWVIGJDOZEAPY-UHFFFAOYSA-N", "target_uniprot": "P39748", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID14730316\nSMILES: CCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1\nTarget: P39748, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0957"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID17386905", "compound_smiles": "Cc1cccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1", "compound_inchikey": "CFHXXCRMMPDTPB-UHFFFAOYSA-N", "target_uniprot": "Q96LD8", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17386905\nSMILES: Cc1cccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1\nTarget: Q96LD8, protein\nResult: Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0958"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "GNF-Pf-1127", "compound_smiles": "O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl", "compound_inchikey": "OXKNHBBDOIMFFQ-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GNF-Pf-1127\nSMILES: O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0959"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "Rac-(3R,4R)-N-(benzo[d]thiazol-5-yl)-1-((1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl)-3-fluoropiperidine-4-carboxamide", "compound_smiles": "Cc1nn(C)cc1S(=O)(=O)N1CC[C@H](C(=O)Nc2ccc3scnc3c2)[C@@H](F)C1", "compound_inchikey": "IZSBBIJSWKIHSQ-KBPBESRZSA-N", "target_uniprot": "P11229", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Rac-(3R,4R)-N-(benzo[d]thiazol-5-yl)-1-((1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl)-3-fluoropiperidine-4-carboxamide\nSMILES: Cc1nn(C)cc1S(=O)(=O)N1CC[C@H](C(=O)Nc2ccc3scnc3c2)[C@@H](F)C1\nTarget: P11229, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0960"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "3''-Chloro-4',5',4''-trifluoro-4-methanesulfonyl-[1,1':2',1'']terphenyl", "compound_smiles": "CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)c(Cl)c2)cc1", "compound_inchikey": "FPZPYMHOAMRFET-UHFFFAOYSA-N", "target_uniprot": "P23219", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 1996, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3''-Chloro-4',5',4''-trifluoro-4-methanesulfonyl-[1,1':2',1'']terphenyl\nSMILES: CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)c(Cl)c2)cc1\nTarget: P23219, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0961"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "HAEMATOXYLIN", "compound_smiles": "Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2", "compound_inchikey": "WZUVPPKBWHMQCE-UHFFFAOYSA-N", "target_uniprot": "Q92830", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: HAEMATOXYLIN\nSMILES: Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2\nTarget: Q92830, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0962"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruxolitinib phosphate", "compound_smiles": "N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O", "compound_inchikey": "JFMWPOCYMYGEDM-UHFFFAOYSA-N", "target_uniprot": "Q9UBE8", "target_gene": "NLK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruxolitinib phosphate\nSMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O\nTarget: NLK (Q9UBE8), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0963"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "METHOXSALEN", "compound_smiles": "COc1c2occc2cc2ccc(=O)oc12", "compound_inchikey": "QXKHYNVANLEOEG-UHFFFAOYSA-N", "target_uniprot": "P28482", "target_gene": "ERK2", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 5, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: METHOXSALEN\nSMILES: COc1c2occc2cc2ccc(=O)oc12\nTarget: ERK2 (P28482), kinase\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0964"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "NS-398", "compound_smiles": "CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1", "compound_inchikey": "KTDZCOWXCWUPEO-UHFFFAOYSA-N", "target_uniprot": "P04150", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: NS-398\nSMILES: CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1\nTarget: P04150, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0965"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "Thiamet G", "compound_smiles": "CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1", "compound_inchikey": "PPAIMZHKIXDJRN-FMDGEEDCSA-N", "target_uniprot": "O60502", "activity_type": "Ki", "activity_value_nm": 0.4, "pchembl_value": 9.4, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: Thiamet G\nSMILES: CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1\nTarget: O60502, protein\nActivity: Ki = 0.4 nM (pChEMBL 9.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0966"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "A-192621", "compound_smiles": "CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1", "compound_inchikey": "LQEHCKYYIXQEBM-FUKIBTTHSA-N", "target_uniprot": "P24530", "activity_type": "IC50", "activity_value_nm": 0.59, "pchembl_value": 9.23, "publication_year": 2002, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: A-192621\nSMILES: CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1\nTarget: P24530, protein\nActivity: IC50 = 0.6 nM (pChEMBL 9.23)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0967"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US9453031, 11", "compound_smiles": "CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21", "compound_inchikey": "JEWXHIMACGOZFL-ZDUSSCGKSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 39 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.4", "pchembl_value": 4.40946769648675, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US9453031, 11\nSMILES: CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COCCN21\nTarget: P08684, protein\nResult: Best measurement: 39 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.4\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0968"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(1S,2S,3S)-2-[1-Amino-1-carboxy-2-(9H-xanthen-9-yl)-ethyl]-3-phenethyl-cyclopropanecarboxylic acid", "compound_smiles": "NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O", "compound_inchikey": "BCMKQOREHHIJIN-KOUVAXTNSA-N", "target_uniprot": "Q14833", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (1S,2S,3S)-2-[1-Amino-1-carboxy-2-(9H-xanthen-9-yl)-ethyl]-3-phenethyl-cyclopropanecarboxylic acid\nSMILES: NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1[C@H](CCc2ccccc2)[C@@H]1C(=O)O\nTarget: Q14833, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0969"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID104232412", "compound_smiles": "CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCC3)C=C2C1=O", "compound_inchikey": "MAEGKPSQKBHFKZ-UHFFFAOYSA-N", "target_uniprot": "P30556", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID104232412\nSMILES: CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCC3)C=C2C1=O\nTarget: P30556, protein\nResult: Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0970"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID857746", "compound_smiles": "Cc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3", "compound_inchikey": "BEDRASDCVGOBRO-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID857746\nSMILES: Cc1ccc2[nH]c3c(c2c1)CCc1c[nH]nc1-3\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0971"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Crizotinib", "compound_smiles": "CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", "compound_inchikey": "KTEIFNKAUNYNJU-UHFFFAOYSA-N", "target_uniprot": "P20794", "target_gene": "MAK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Crizotinib\nSMILES: CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl\nTarget: MAK (P20794), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0972"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SAR-407899 FREE BASE", "compound_smiles": "O=c1[nH]ccc2cc(OC3CCNCC3)ccc12", "compound_inchikey": "IPEXHQGMTHOKQV-UHFFFAOYSA-N", "target_uniprot": "Q13873", "target_gene": "BMPR2", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SAR-407899 FREE BASE\nSMILES: O=c1[nH]ccc2cc(OC3CCNCC3)ccc12\nTarget: BMPR2 (Q13873), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0973"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "A-674563", "compound_smiles": "Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12", "compound_inchikey": "BPNUQXPIQBZCMR-UHFFFAOYSA-N", "target_uniprot": "Q13705", "target_gene": "ACVR2B", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: A-674563\nSMILES: Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12\nTarget: ACVR2B (Q13705), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0974"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "2-chloro-1-(8-methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)ethan-1-one", "compound_smiles": "Cc1ccc2c(c1)c1c3n2CCN(C(=O)CCl)C3CCC1", "compound_inchikey": "GFAMGQKPRPMKPF-UHFFFAOYSA-N", "target_uniprot": "Q9Y239", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-chloro-1-(8-methyl-1,2,3a,4,5,6-hexahydro-3H-pyrazino[3,2,1-jk]carbazol-3-yl)ethan-1-one\nSMILES: Cc1ccc2c(c1)c1c3n2CCN(C(=O)CCl)C3CCC1\nTarget: Q9Y239, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0975"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID7972153", "compound_smiles": "O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccco1", "compound_inchikey": "UYCKQUDIDRJMIM-UHFFFAOYSA-N", "target_uniprot": "P38398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7972153\nSMILES: O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccco1\nTarget: P38398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0976"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "9-(cyclopropylmethyl)-N6-(3,4-difluorophenyl)-N2-(4-(4-methylpiperazin-1-yl)phenyl)-9H-purine-2,6-diamine", "compound_smiles": "CN1CCN(c2ccc(Nc3nc(Nc4ccc(F)c(F)c4)c4ncn(CC5CC5)c4n3)cc2)CC1", "compound_inchikey": "FSURZKWYYKTGLY-UHFFFAOYSA-N", "target_uniprot": "P00519", "target_gene": "ABL1", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: BTK", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 9-(cyclopropylmethyl)-N6-(3,4-difluorophenyl)-N2-(4-(4-methylpiperazin-1-yl)phenyl)-9H-purine-2,6-diamine\nSMILES: CN1CCN(c2ccc(Nc3nc(Nc4ccc(F)c(F)c4)c4ncn(CC5CC5)c4n3)cc2)CC1\nTarget: ABL1 (P00519), kinase\nContext: Known active against: BTK\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0977"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "5-(3-(1H-Indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine", "compound_smiles": "Nc1ncc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1", "compound_inchikey": "MPTRQLXNBJOFSI-UHFFFAOYSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: MLK3", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-(3-(1H-Indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-amine\nSMILES: Nc1ncc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1\nTarget: P10635, protein\nContext: Known active against: MLK3\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0978"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "6-(2-(dimethylamino)ethyl)-N-(5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazole-6-yl)pyrimidin-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine", "compound_smiles": "Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C", "compound_inchikey": "KGMVZSJAPXYTKH-UHFFFAOYSA-N", "target_uniprot": "P27361", "target_gene": "ERK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.868220990630813, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 6-(2-(dimethylamino)ethyl)-N-(5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazole-6-yl)pyrimidin-2-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-amine\nSMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C\nTarget: ERK1 (P27361), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0979"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-6,7-dihydro-2H-pyrazolo[3,4-f][1,4]oxazepin-8(5H)-one", "compound_smiles": "CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O", "compound_inchikey": "FJMQJSUOOGOWBD-UHFFFAOYSA-N", "target_uniprot": "O60503", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(2-chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-6,7-dihydro-2H-pyrazolo[3,4-f][1,4]oxazepin-8(5H)-one\nSMILES: CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O\nTarget: O60503, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0980"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "DIMETHADIONE", "compound_smiles": "CC1(C)OC(=O)NC1=O", "compound_inchikey": "JYJFNDQBESEHJQ-UHFFFAOYSA-N", "target_uniprot": "P28482", "target_gene": "ERK2", "target_family": "kinase", "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: DIMETHADIONE\nSMILES: CC1(C)OC(=O)NC1=O\nTarget: ERK2 (P28482), kinase\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0981"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "R-406", "compound_smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC", "compound_inchikey": "NHHQJBCNYHBUSI-UHFFFAOYSA-N", "target_uniprot": "P09769", "activity_type": "Kd", "activity_value_nm": 33.0, "pchembl_value": 7.48, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "FGR", "target_family": "kinase", "context_text": "Compound: R-406\nSMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC\nTarget: FGR (P09769), kinase\nActivity: Kd = 33.0 nM (pChEMBL 7.48)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0982"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID103905233", "compound_smiles": "COc1ccc(-c2cc3nccn3c(Nc3ccccc3C(N)=O)n2)cc1OC", "compound_inchikey": "CZQVOIDVDAVDFW-UHFFFAOYSA-N", "target_uniprot": "Q9HBH9", "target_gene": "MKNK2", "target_family": "kinase", "num_active_targets": 18, "num_inactive_targets": 1, "active_context": "Known active against: SYK, RET, MAP4K2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103905233\nSMILES: COc1ccc(-c2cc3nccn3c(Nc3ccccc3C(N)=O)n2)cc1OC\nTarget: MKNK2 (Q9HBH9), kinase\nContext: Known active against: SYK, RET, MAP4K2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0983"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "4-(4-benzylpiperazin-1-yl)-2-phenylquinazoline", "compound_smiles": "c1ccc(CN2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1", "compound_inchikey": "XATVSLHMOONKQS-UHFFFAOYSA-N", "target_uniprot": "P06276", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-(4-benzylpiperazin-1-yl)-2-phenylquinazoline\nSMILES: c1ccc(CN2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1\nTarget: P06276, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0984"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID22407374", "compound_smiles": "O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2cccc(Br)c2)cs1", "compound_inchikey": "UYIMXARMASWBOV-UHFFFAOYSA-N", "target_uniprot": "O75604", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22407374\nSMILES: O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2cccc(Br)c2)cs1\nTarget: O75604, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0985"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "2-(2-methyl-3-(2,2,2-trifluoroacetyl)-1H-indol-1-yl)acetamide", "compound_smiles": "Cc1c(C(=O)C(F)(F)F)c2ccccc2n1CC(N)=O", "compound_inchikey": "NAKJSMLMGGLZQH-UHFFFAOYSA-N", "target_uniprot": "P14902", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(2-methyl-3-(2,2,2-trifluoroacetyl)-1H-indol-1-yl)acetamide\nSMILES: Cc1c(C(=O)C(F)(F)F)c2ccccc2n1CC(N)=O\nTarget: P14902, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0986"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "SID103904991", "compound_smiles": "CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1", "compound_inchikey": "FDVSOQRNTAPCHB-UHFFFAOYSA-N", "target_uniprot": "P27448", "activity_type": "Ki", "activity_value_nm": 501.19, "pchembl_value": 6.3, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "MARK3", "target_family": "kinase", "context_text": "Compound: SID103904991\nSMILES: CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1\nTarget: MARK3 (P27448), kinase\nActivity: Ki = 501.2 nM (pChEMBL 6.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0987"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(3S,8S,9R,Z)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10,11,12-hexahydro-1H-benzo[c][1]oxacyclotetradecine-1,7(8H)-dione", "compound_smiles": "COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)/C=C\\C[C@H](C)OC2=O", "compound_inchikey": "QXPNJMHRUZCEAP-UXBSLASESA-N", "target_uniprot": "P37023", "activity_type": "IC50", "activity_value_nm": 125.0, "pchembl_value": 6.9, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "ACVRL1", "target_family": "kinase", "context_text": "Compound: (3S,8S,9R,Z)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10,11,12-hexahydro-1H-benzo[c][1]oxacyclotetradecine-1,7(8H)-dione\nSMILES: COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)/C=C\\C[C@H](C)OC2=O\nTarget: ACVRL1 (P37023), kinase\nActivity: IC50 = 125.0 nM (pChEMBL 6.90)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0988"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "3-(furan-2-yl)-6-phenethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole", "compound_smiles": "c1ccc(CCc2nn3c(-c4ccco4)nnc3s2)cc1", "compound_inchikey": "ATRSVMPMMOTGQZ-UHFFFAOYSA-N", "target_uniprot": "Q96EB6", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.322110829162957, "publication_year": 2014, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(furan-2-yl)-6-phenethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole\nSMILES: c1ccc(CCc2nn3c(-c4ccco4)nnc3s2)cc1\nTarget: Q96EB6, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0989"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "STAUROSPORINE", "compound_smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4", "compound_inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-N", "target_uniprot": "Q9Y3S1", "activity_type": "IC50", "activity_value_nm": 934.0, "pchembl_value": 6.03, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: STAUROSPORINE\nSMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4\nTarget: Q9Y3S1, protein\nActivity: IC50 = 934.0 nM (pChEMBL 6.03)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-0990"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "ECONAZOLE", "compound_smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1", "compound_inchikey": "LEZWWPYKPKIXLL-UHFFFAOYSA-N", "target_uniprot": "Q16850", "activity_type": "IC50", "activity_value_nm": 50.0, "pchembl_value": 7.3, "publication_year": 2007, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: ECONAZOLE\nSMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1\nTarget: Q16850, protein\nActivity: IC50 = 50.0 nM (pChEMBL 7.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0991"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(S)-2-(4-Chloro-benzyl)-1-{4-[2-(2-cyclopropyl-1-methanesulfonyl-ethyl)-phenyl]-piperazin-1-yl}-4-(4-propyl-piperazin-1-yl)-butane-1,4-dione", "compound_smiles": "CCCN1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1", "compound_inchikey": "XYLTVWHSEAYDPG-NDEPHWFRSA-N", "target_uniprot": "P41968", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2003, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-2-(4-Chloro-benzyl)-1-{4-[2-(2-cyclopropyl-1-methanesulfonyl-ethyl)-phenyl]-piperazin-1-yl}-4-(4-propyl-piperazin-1-yl)-butane-1,4-dione\nSMILES: CCCN1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1\nTarget: P41968, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0992"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(6,7,8,9-Tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-m-tolyl-amine", "compound_smiles": "Cc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1", "compound_inchikey": "CEYLERMRBKSAND-UHFFFAOYSA-N", "target_uniprot": "P12931", "target_gene": "SRC", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 1996, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (6,7,8,9-Tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-m-tolyl-amine\nSMILES: Cc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1\nTarget: SRC (P12931), kinase\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0993"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "DIHYDROTANSHINONE I", "compound_smiles": "Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1", "compound_inchikey": "HARGZZNYNSYSGJ-JTQLQIEISA-N", "target_uniprot": "Q15717", "activity_type": "Ki", "activity_value_nm": 50.0, "pchembl_value": 7.3, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: DIHYDROTANSHINONE I\nSMILES: Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1\nTarget: Q15717, protein\nActivity: Ki = 50.0 nM (pChEMBL 7.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0994"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "547757-23-3", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl", "compound_inchikey": "MIDKPVLYXNLFGZ-UHFFFAOYSA-N", "target_uniprot": "Q9Y616", "target_gene": "IRAK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 547757-23-3\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl\nTarget: IRAK3 (Q9Y616), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0995"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruxolitinib phosphate", "compound_smiles": "N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O", "compound_inchikey": "JFMWPOCYMYGEDM-UHFFFAOYSA-N", "target_uniprot": "P36894", "target_gene": "BMPR1A", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruxolitinib phosphate\nSMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O\nTarget: BMPR1A (P36894), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0996"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49736572", "compound_smiles": "O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCCCc1ccccc1", "compound_inchikey": "ROAUEMOJYHGNHU-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49736572\nSMILES: O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCCCc1ccccc1\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0997"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "LITHOCHOLIC ACID", "compound_smiles": "C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C", "compound_inchikey": "SMEROWZSTRWXGI-HVATVPOCSA-N", "target_uniprot": "P11473", "activity_type": "Kd", "activity_value_nm": 330.0, "pchembl_value": 6.48, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: LITHOCHOLIC ACID\nSMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C\nTarget: P11473, protein\nActivity: Kd = 330.0 nM (pChEMBL 6.48)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-0998"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17413096", "compound_smiles": "COc1cc2c(cc1NC(=O)c1cc(-c3ccncc3)nc3ccc(C)cc13)oc1ccccc12", "compound_inchikey": "VOZGJWXWFGEVPS-UHFFFAOYSA-N", "target_uniprot": "P63096", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17413096\nSMILES: COc1cc2c(cc1NC(=O)c1cc(-c3ccncc3)nc3ccc(C)cc13)oc1ccccc12\nTarget: P63096, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-0999"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "trans-4-(2-((R)-1-Hydroxyethyl)imidazo[4,5-d]pyrrolo[2,3-b]-pyridin-1(6H)-yl)cyclohexanecarbonitrile", "compound_smiles": "C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1", "compound_inchikey": "ANDWOIMHOOWCLK-IJLUTSLNSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: trans-4-(2-((R)-1-Hydroxyethyl)imidazo[4,5-d]pyrrolo[2,3-b]-pyridin-1(6H)-yl)cyclohexanecarbonitrile\nSMILES: C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1\nTarget: P08684, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1000"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Afatinib", "compound_smiles": "CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1", "compound_inchikey": "ULXXDDBFHOBEHA-UHFFFAOYSA-N", "target_uniprot": "P42680", "target_gene": "TEC", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Afatinib\nSMILES: CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1\nTarget: TEC (P42680), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1001"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Brivanib", "compound_smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1", "compound_inchikey": "WCWUXEGQKLTGDX-UHFFFAOYSA-N", "target_uniprot": "Q13705", "target_gene": "ACVR2B", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Brivanib\nSMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1\nTarget: ACVR2B (Q13705), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1002"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Brivanib", "compound_smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1", "compound_inchikey": "WCWUXEGQKLTGDX-UHFFFAOYSA-N", "target_uniprot": "Q99755", "target_gene": "PIP5K1A", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Brivanib\nSMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1\nTarget: PIP5K1A (Q99755), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1003"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "2-benzyl-1,3-dioxoisoindoline-5-carboxylic acid", "compound_smiles": "O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O", "compound_inchikey": "KGHOAEZOEVGKMU-UHFFFAOYSA-N", "target_uniprot": "P39748", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-benzyl-1,3-dioxoisoindoline-5-carboxylic acid\nSMILES: O=C(O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O\nTarget: P39748, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1004"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904797", "compound_smiles": "O=c1[nH]cnc2c1oc1ccc(Cl)cc12", "compound_inchikey": "QNZJDYVERIAXAI-UHFFFAOYSA-N", "target_uniprot": "Q9Y243", "target_gene": "AKT3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904797\nSMILES: O=c1[nH]cnc2c1oc1ccc(Cl)cc12\nTarget: AKT3 (Q9Y243), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1005"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID22405690", "compound_smiles": "O=C(/C=C/c1cccc(F)c1)N1CCc2ccccc21", "compound_inchikey": "JPEUGQIVTFFHNF-CMDGGOBGSA-N", "target_uniprot": "Q9H0H5", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID22405690\nSMILES: O=C(/C=C/c1cccc(F)c1)N1CCc2ccccc21\nTarget: Q9H0H5, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1006"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "ANGIOTENSIN IV", "compound_smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O", "compound_inchikey": "QSBGWDDCOJYQGY-KOQODJNWSA-N", "target_uniprot": "P15144", "activity_type": "Ki", "activity_value_nm": 56.23, "pchembl_value": 7.25, "publication_year": 2009, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: ANGIOTENSIN IV\nSMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O\nTarget: P15144, protein\nActivity: Ki = 56.2 nM (pChEMBL 7.25)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1007"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID24801379", "compound_smiles": "CCCCCc1ccc(-c2ccc(OC)cc2)nc1", "compound_inchikey": "HVCJMCBYJRJDTM-UHFFFAOYSA-N", "target_uniprot": "Q96LD8", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.1", "pchembl_value": 4.092102059816066, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24801379\nSMILES: CCCCCc1ccc(-c2ccc(OC)cc2)nc1\nTarget: Q96LD8, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.1\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1008"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "ACY-957", "compound_smiles": "Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1", "compound_inchikey": "VURDNNVAYZDGDK-UHFFFAOYSA-N", "target_uniprot": "Q9BY41", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Active against 3 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: ACY-957\nSMILES: Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1\nTarget: Q9BY41, protein\nContext: Active against 3 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1009"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "627908-92-3", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1", "compound_inchikey": "CTNPALGJUAXMMC-UHFFFAOYSA-N", "target_uniprot": "P49841", "target_gene": "GSK3B", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 627908-92-3\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1\nTarget: GSK3B (P49841), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1010"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "PROCAINAMIDE", "compound_smiles": "CCN(CC)CCNC(=O)c1ccc(N)cc1", "compound_inchikey": "REQCZEXYDRLIBE-UHFFFAOYSA-N", "target_uniprot": "P43405", "target_gene": "SYK", "target_family": "kinase", "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: PROCAINAMIDE\nSMILES: CCN(CC)CCNC(=O)c1ccc(N)cc1\nTarget: SYK (P43405), kinase\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1011"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "TAK-593", "compound_smiles": "Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1", "compound_inchikey": "DZFZXPPHBWCXPQ-UHFFFAOYSA-N", "target_uniprot": "P30291", "target_gene": "WEE1", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: TAK-593\nSMILES: Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)ccc2C)n(C)n1\nTarget: WEE1 (P30291), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1012"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "2-(1-{[2-(2,2,2-trifluoroethoxy)phenyl]methyl}-1H- imidazol-4-yl)-4-[5-(trifluoromethyl)-1H-1,2,3- triazol-4-yl]pyridine::US10174003, Example 76", "compound_smiles": "FCCOc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1", "compound_inchikey": "VFYFVQGUCNMPBK-UHFFFAOYSA-N", "target_uniprot": "Q8NHM5", "activity_type": "IC50", "activity_value_nm": 550.0, "pchembl_value": 6.26, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2-(1-{[2-(2,2,2-trifluoroethoxy)phenyl]methyl}-1H- imidazol-4-yl)-4-[5-(trifluoromethyl)-1H-1,2,3- triazol-4-yl]pyridine::US10174003, Example 76\nSMILES: FCCOc1ccccc1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1\nTarget: Q8NHM5, protein\nActivity: IC50 = 550.0 nM (pChEMBL 6.26)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1013"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "OSI-027", "compound_smiles": "COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12", "compound_inchikey": "JROFGZPOBKIAEW-HAQNSBGRSA-N", "target_uniprot": "Q15392", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: OSI-027\nSMILES: COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12\nTarget: Q15392, protein\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1014"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(1,1-Dioxo-hexahydro-1lambda[6]-thiopyran-3-yl)-4-[4-((S)-3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-ylethynyl)-phenoxy]-benzamide", "compound_smiles": "O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1", "compound_inchikey": "IOEYWFCDGXVEFG-JVHFYALYSA-N", "target_uniprot": "P39900", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(1,1-Dioxo-hexahydro-1lambda[6]-thiopyran-3-yl)-4-[4-((S)-3-hydroxy-1-aza-bicyclo[2.2.2]oct-3-ylethynyl)-phenoxy]-benzamide\nSMILES: O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1\nTarget: P39900, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1015"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID26663246", "compound_smiles": "CCCCC(=O)/N=C(\\N)Nc1nc2ccccc2o1", "compound_inchikey": "JCFXCODXNYCMJB-UHFFFAOYSA-N", "target_uniprot": "P51843", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 68 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26663246\nSMILES: CCCCC(=O)/N=C(\\N)Nc1nc2ccccc2o1\nTarget: P51843, protein\nResult: Best measurement: 68 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1016"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", "compound_inchikey": "ZCCPLJOKGAACRT-UHFFFAOYSA-N", "target_uniprot": "Q9UBB4", "activity_type": "Kd", "activity_value_nm": 103.22, "pchembl_value": 6.99, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C\nTarget: Q9UBB4, protein\nActivity: Kd = 103.2 nM (pChEMBL 6.99)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1017"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "SLC13A5-IN-1", "compound_smiles": "O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1", "compound_inchikey": "NPEIWANTVUZMJV-UHFFFAOYSA-N", "target_uniprot": "Q86YT5", "activity_type": "IC50", "activity_value_nm": 22.0, "pchembl_value": 7.66, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SLC13A5-IN-1\nSMILES: O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1\nTarget: Q86YT5, protein\nActivity: IC50 = 22.0 nM (pChEMBL 7.66)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1018"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "A-674563", "compound_smiles": "Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12", "compound_inchikey": "BPNUQXPIQBZCMR-UHFFFAOYSA-N", "target_uniprot": "Q9H4B4", "target_gene": "PLK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: A-674563\nSMILES: Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12\nTarget: PLK3 (Q9H4B4), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1019"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(5-Methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)naphthalen-2-ylamine", "compound_smiles": "Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1", "compound_inchikey": "WPVMVODGPNYYEV-UHFFFAOYSA-N", "target_uniprot": "Q02127", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 200 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 3.7", "pchembl_value": 3.6989700043360187, "publication_year": 2009, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (5-Methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)naphthalen-2-ylamine\nSMILES: Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1\nTarget: Q02127, protein\nResult: Best measurement: 200 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 3.7\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1020"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US8552202, Example 3", "compound_smiles": "CC1(C)CCC([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1", "compound_inchikey": "CCMWMJVCRVOQCI-MJUUVYJYSA-N", "target_uniprot": "P07711", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US8552202, Example 3\nSMILES: CC1(C)CCC([C@H](NC(=O)c2cccc(-n3cnnn3)c2)C(=O)N2C[C@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1\nTarget: P07711, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1021"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-[(1S)-1-({[5-chloro-2-(3-cyanophenoxy)pyridine-3-yl]carbonyl}amino)ethyl]benzoic acid", "compound_smiles": "C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(C#N)c1)c1ccc(C(=O)O)cc1", "compound_inchikey": "QEJPFCHVBBYBQL-ZDUSSCGKSA-N", "target_uniprot": "P35408", "activity_type": "IC50", "activity_value_nm": 13.4, "pchembl_value": 7.87, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-[(1S)-1-({[5-chloro-2-(3-cyanophenoxy)pyridine-3-yl]carbonyl}amino)ethyl]benzoic acid\nSMILES: C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(C#N)c1)c1ccc(C(=O)O)cc1\nTarget: P35408, protein\nActivity: IC50 = 13.4 nM (pChEMBL 7.87)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1022"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "6-(3-(Benzyloxy)phenyl)-5-(2-(methylsulfonyl)pyrimidin-4-yl)imidazo[2,1-b]thiazole", "compound_smiles": "CS(=O)(=O)c1nccc(-c2c(-c3cccc(OCc4ccccc4)c3)nc3sccn23)n1", "compound_inchikey": "DQOWVAQFOQHAFL-UHFFFAOYSA-N", "target_uniprot": "P15056", "target_gene": "BRAF", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.87942606879415, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 6-(3-(Benzyloxy)phenyl)-5-(2-(methylsulfonyl)pyrimidin-4-yl)imidazo[2,1-b]thiazole\nSMILES: CS(=O)(=O)c1nccc(-c2c(-c3cccc(OCc4ccccc4)c3)nc3sccn23)n1\nTarget: BRAF (P15056), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1023"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "FOSTAMATINIB", "compound_smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC", "compound_inchikey": "GKDRMWXFWHEQQT-UHFFFAOYSA-N", "target_uniprot": "Q9Y243", "target_gene": "AKT3", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: FOSTAMATINIB\nSMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC\nTarget: AKT3 (Q9Y243), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1024"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24815073", "compound_smiles": "COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CC(C)(C)NC2(C)C", "compound_inchikey": "YYZXKSSBIJRBOI-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24815073\nSMILES: COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CC(C)(C)NC2(C)C\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1025"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4258999", "compound_smiles": "CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1N", "compound_inchikey": "ZEMJHAZGTAILJN-UHFFFAOYSA-N", "target_uniprot": "P05186", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4258999\nSMILES: CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1N\nTarget: P05186, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1026"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID103904317", "compound_smiles": "CCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1", "compound_inchikey": "MHCPAORAYMTGCZ-UHFFFAOYSA-N", "target_uniprot": "Q9BZL6", "target_gene": "PRKD2", "target_family": "kinase", "num_active_targets": 37, "num_inactive_targets": 1, "active_context": "Known active against: S6K1, FYN, LYN", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103904317\nSMILES: CCOc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)cc1\nTarget: PRKD2 (Q9BZL6), kinase\nContext: Known active against: S6K1, FYN, LYN\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1027"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(E)-1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)prop-2-en-1-one", "compound_smiles": "COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1", "compound_inchikey": "YHFCLIMDBQXWFA-VMPITWQZSA-N", "target_uniprot": "Q92830", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 2, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (E)-1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)prop-2-en-1-one\nSMILES: COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1\nTarget: Q92830, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1028"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US11273153, Compound 3.50", "compound_smiles": "OCCC#Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1-c1ccc(F)cc1", "compound_inchikey": "DONXSQYGLCOMLQ-UHFFFAOYSA-N", "target_uniprot": "Q16539", "target_gene": "p38-alpha", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2022, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US11273153, Compound 3.50\nSMILES: OCCC#Cc1sc(-c2ccc(F)cc2)c(-c2ccncc2)c1-c1ccc(F)cc1\nTarget: p38-alpha (Q16539), kinase\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1029"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "TAMOXIFEN", "compound_smiles": "CC/C(=C(\\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1", "compound_inchikey": "NKANXQFJJICGDU-QPLCGJKRSA-N", "target_uniprot": "Q16637", "target_gene": null, "target_family": null, "num_active_targets": 14, "num_inactive_targets": 6, "active_context": "Active against 14 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: TAMOXIFEN\nSMILES: CC/C(=C(\\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1\nTarget: Q16637, protein\nContext: Active against 14 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1030"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "(S)-2-(3'-(((R)-1-(4-chloro-3-methylphenyl)ethyl)amino)-3,5-dimethyl-[1,1'-biphenyl]-4-ylcarboxamido)propanoic acid", "compound_smiles": "Cc1cc([C@@H](C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)ccc1Cl", "compound_inchikey": "KYHUARFFBDLROH-MOPGFXCFSA-N", "target_uniprot": "P13945", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": 2024, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-2-(3'-(((R)-1-(4-chloro-3-methylphenyl)ethyl)amino)-3,5-dimethyl-[1,1'-biphenyl]-4-ylcarboxamido)propanoic acid\nSMILES: Cc1cc([C@@H](C)Nc2cccc(-c3cc(C)c(C(=O)N[C@@H](C)C(=O)O)c(C)c3)c2)ccc1Cl\nTarget: P13945, protein\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1031"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "7-chloro-8-(2-hydroxy-ethoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetraaza-tricyclo[16.3.1.0 5,10]docosa-1(22),5(10),6,8,18,20-hexaene-19-carbonitrile", "compound_smiles": "N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2", "compound_inchikey": "BQPLWJRDSDNGNE-UHFFFAOYSA-N", "target_uniprot": "Q00535", "target_gene": "CDK5", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 7-chloro-8-(2-hydroxy-ethoxy)-3-oxo-11,17-dioxa-2,4,20,22-tetraaza-tricyclo[16.3.1.0 5,10]docosa-1(22),5(10),6,8,18,20-hexaene-19-carbonitrile\nSMILES: N#Cc1ncc2nc1OCCCCCOc1cc(OCCO)c(Cl)cc1NC(=O)N2\nTarget: CDK5 (Q00535), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1032"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "3-Methyl-1-phenyl-1H-chromeno[4,3-c]pyrazol-4-one", "compound_smiles": "Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccccc12", "compound_inchikey": "XQVHTRBZHCYIDD-UHFFFAOYSA-N", "target_uniprot": "P00918", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-Methyl-1-phenyl-1H-chromeno[4,3-c]pyrazol-4-one\nSMILES: Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccccc12\nTarget: P00918, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1033"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "SURAMIN", "compound_smiles": "Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1", "compound_inchikey": "FIAFUQMPZJWCLV-UHFFFAOYSA-N", "target_uniprot": "O14638", "activity_type": "Ki", "activity_value_nm": 40.0, "pchembl_value": 7.4, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SURAMIN\nSMILES: Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1\nTarget: O14638, protein\nActivity: Ki = 40.0 nM (pChEMBL 7.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1034"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "ROPINIROLE", "compound_smiles": "CCCN(CCC)CCc1cccc2c1CC(=O)N2", "compound_inchikey": "UHSKFQJFRQCDBE-UHFFFAOYSA-N", "target_uniprot": "P08588", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 5.0, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: ROPINIROLE\nSMILES: CCCN(CCC)CCc1cccc2c1CC(=O)N2\nTarget: P08588, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1035"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "2-(4-(3-(4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidin-1-yl)propyl)phenyl)-2-methylpropanoic acid", "compound_smiles": "CC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1", "compound_inchikey": "UAUVYKYAXVVDQV-UHFFFAOYSA-N", "target_uniprot": "P20309", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(4-(3-(4-(8-chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidin-1-yl)propyl)phenyl)-2-methylpropanoic acid\nSMILES: CC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1\nTarget: P20309, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1036"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "8-Amino-6-(4-hydroxy-2-methoxyphenyl)-2-phenyl-1,2,4-triazolo[4,3-a]pyrazin-3(2H)-one", "compound_smiles": "COc1cc(O)ccc1-c1cn2c(=O)n(-c3ccccc3)nc2c(N)n1", "compound_inchikey": "UVFATQJHJQXQPF-UHFFFAOYSA-N", "target_uniprot": "P0DMS8", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.953504835665291, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 8-Amino-6-(4-hydroxy-2-methoxyphenyl)-2-phenyl-1,2,4-triazolo[4,3-a]pyrazin-3(2H)-one\nSMILES: COc1cc(O)ccc1-c1cn2c(=O)n(-c3ccccc3)nc2c(N)n1\nTarget: P0DMS8, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1037"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "CORTICOSTERONE", "compound_smiles": "C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO", "compound_inchikey": "OMFXVFTZEKFJBZ-HJTSIMOOSA-N", "target_uniprot": "O75751", "activity_type": "IC50", "activity_value_nm": 290.0, "pchembl_value": 6.54, "publication_year": 2002, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: CORTICOSTERONE\nSMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO\nTarget: O75751, protein\nActivity: IC50 = 290.0 nM (pChEMBL 6.54)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1038"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "N'-(1-(((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)carbamoyl)cyclohexanecarbonyl)-2,6-dimethylbenzohydrazide", "compound_smiles": "Cc1cccc(C)c1C(=O)NNC(=O)C1(C(=O)N[C@H]2CC(=O)OC2O)CCCCC1", "compound_inchikey": "MXZKDHBBWMNOME-PIVQAISJSA-N", "target_uniprot": "Q14790", "activity_type": "IC50", "activity_value_nm": 230.0, "pchembl_value": 6.64, "publication_year": 2006, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N'-(1-(((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)carbamoyl)cyclohexanecarbonyl)-2,6-dimethylbenzohydrazide\nSMILES: Cc1cccc(C)c1C(=O)NNC(=O)C1(C(=O)N[C@H]2CC(=O)OC2O)CCCCC1\nTarget: Q14790, protein\nActivity: IC50 = 230.0 nM (pChEMBL 6.64)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1039"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17408366", "compound_smiles": "Cc1ccc(N2CC(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)CC2=O)cc1", "compound_inchikey": "ZCMOGMGGCGXSIJ-RGVLZGJSSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17408366\nSMILES: Cc1ccc(N2CC(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)CC2=O)cc1\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1040"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-N-(2- fluoro-3-hydroxy-3- methylbutyl)-4-((1-phenyl- 3-(p-tolyl)-1H-pyrazol-5- yl)amino)nicotinamide::US10336762, Compound 364", "compound_smiles": "Cc1ccc(-c2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)n(-c3ccccc3)n2)cc1", "compound_inchikey": "NGARALGAIXDWGL-JGCGQSQUSA-N", "target_uniprot": "P01375", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: IRAK4", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-6-(3-cyanopyrrolo[1,2- b]pyridazin-7-yl)-N-(2- fluoro-3-hydroxy-3- methylbutyl)-4-((1-phenyl- 3-(p-tolyl)-1H-pyrazol-5- yl)amino)nicotinamide::US10336762, Compound 364\nSMILES: Cc1ccc(-c2cc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)n(-c3ccccc3)n2)cc1\nTarget: P01375, protein\nContext: Known active against: IRAK4\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1041"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US10287295, Example 274C'::US11352360, Example 274C'::US9884868, Example 274C'::ethyl 6-(1-(2,2-difluoroethyl)-4-(4-fluorophenyl)-1H- imidazol-5-yl)imidazo[1,2-a]pyridine-3-carboxylate", "compound_smiles": "CCOC(=O)c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)cn12", "compound_inchikey": "PXQPGDBTKNTEBI-UHFFFAOYSA-N", "target_uniprot": "P37173", "target_gene": "TGFBR2", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 15 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.8", "pchembl_value": 4.823908740944319, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US10287295, Example 274C'::US11352360, Example 274C'::US9884868, Example 274C'::ethyl 6-(1-(2,2-difluoroethyl)-4-(4-fluorophenyl)-1H- imidazol-5-yl)imidazo[1,2-a]pyridine-3-carboxylate\nSMILES: CCOC(=O)c1cnc2ccc(-c3c(-c4ccc(F)cc4)ncn3CC(F)F)cn12\nTarget: TGFBR2 (P37173), kinase\nResult: Best measurement: 15 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.8\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1042"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "TERAZOSIN", "compound_smiles": "COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC", "compound_inchikey": "VCKUSRYTPJJLNI-UHFFFAOYSA-N", "target_uniprot": "Q9BV86", "target_gene": null, "target_family": null, "num_active_targets": 6, "num_inactive_targets": 4, "active_context": "Active against 6 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: TERAZOSIN\nSMILES: COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC\nTarget: Q9BV86, protein\nContext: Active against 6 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1043"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US9434724, 37", "compound_smiles": "COc1cc(C)c2c(C(=O)OCC34CCN(CC3)CC4)c[nH]c2c1", "compound_inchikey": "GLQNDTBVQMMHBA-UHFFFAOYSA-N", "target_uniprot": "P11712", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US9434724, 37\nSMILES: COc1cc(C)c2c(C(=O)OCC34CCN(CC3)CC4)c[nH]c2c1\nTarget: P11712, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1044"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID85271852", "compound_smiles": "COC12CCC3(CC1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(OC5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O)c5c4[C@@]3(CCN1CC1CC1)C2O5", "compound_inchikey": "CZULHKGIAJASAA-WJVLGYIRSA-N", "target_uniprot": "Q13315", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID85271852\nSMILES: COC12CCC3(CC1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(OC5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O)c5c4[C@@]3(CCN1CC1CC1)C2O5\nTarget: Q13315, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1045"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID861233", "compound_smiles": "COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1", "compound_inchikey": "ZXLREDGBXLLCOC-UHFFFAOYSA-N", "target_uniprot": "P51151", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID861233\nSMILES: COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1\nTarget: P51151, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1046"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID22410947", "compound_smiles": "CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1", "compound_inchikey": "HIVWZGAUBWTWOS-UHFFFAOYSA-N", "target_uniprot": "P02545", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22410947\nSMILES: CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1\nTarget: P02545, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1047"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "Petroselinic acid potassium salt", "compound_smiles": "CCCCCCCCCCC/C=C\\CCCCC(=O)[O-].[K+]", "compound_inchikey": "CAIAQDIOUWAZIY-USGGBSEESA-M", "target_uniprot": "P05413", "activity_type": "Kd", "activity_value_nm": 401.0, "pchembl_value": 6.4, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: Petroselinic acid potassium salt\nSMILES: CCCCCCCCCCC/C=C\\CCCCC(=O)[O-].[K+]\nTarget: P05413, protein\nActivity: Kd = 401.0 nM (pChEMBL 6.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1048"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-Methyl-6-oxo-5,6-dihydrophenanthridine-2-carboxamide", "compound_smiles": "Cn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21", "compound_inchikey": "XGMSYOXFBPMAOZ-UHFFFAOYSA-N", "target_uniprot": "O15118", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.5", "pchembl_value": 4.522878745280337, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-Methyl-6-oxo-5,6-dihydrophenanthridine-2-carboxamide\nSMILES: Cn1c(=O)c2ccccc2c2cc(C(N)=O)ccc21\nTarget: O15118, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.5\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1049"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US9682955, 11", "compound_smiles": "Clc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(CCc5ccccc5)CC4)c3c2)cc1", "compound_inchikey": "KALAASYKAYAYMT-UHFFFAOYSA-N", "target_uniprot": "P34972", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US9682955, 11\nSMILES: Clc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(CCc5ccccc5)CC4)c3c2)cc1\nTarget: P34972, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1050"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(3R,4R)-4-[4-(2-trifluoromethyl-benzoimidazol-1-ylmethyl)-benzoylamino]-tetrahydro-pyran-3-carboxylic acid hydroxyamide", "compound_smiles": "O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1", "compound_inchikey": "PGVYYPZKXKGBLD-JKSUJKDBSA-N", "target_uniprot": "P09237", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (3R,4R)-4-[4-(2-trifluoromethyl-benzoimidazol-1-ylmethyl)-benzoylamino]-tetrahydro-pyran-3-carboxylic acid hydroxyamide\nSMILES: O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1\nTarget: P09237, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1051"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "JNJ-7777120", "compound_smiles": "CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1", "compound_inchikey": "HUQJRYMLJBBEDO-UHFFFAOYSA-N", "target_uniprot": "P28482", "target_gene": "ERK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: JNJ-7777120\nSMILES: CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1\nTarget: ERK2 (P28482), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1052"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Crizotinib", "compound_smiles": "CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", "compound_inchikey": "KTEIFNKAUNYNJU-UHFFFAOYSA-N", "target_uniprot": "Q9UQM7", "target_gene": "CAMK2A", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Crizotinib\nSMILES: CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl\nTarget: CAMK2A (Q9UQM7), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1053"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "547757-23-3", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl", "compound_inchikey": "MIDKPVLYXNLFGZ-UHFFFAOYSA-N", "target_uniprot": "Q9HCP0", "target_gene": "CSNK1G1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 547757-23-3\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl\nTarget: CSNK1G1 (Q9HCP0), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1054"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "N-(5,6-dihydrothiazolo[2,3-c][1,2,4]triazol-3-yl)-3-methylbutanamide", "compound_smiles": "CC(C)CC(=O)Nc1nnc2n1CCS2", "compound_inchikey": "ONMIHAIKNBLEMB-UHFFFAOYSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(5,6-dihydrothiazolo[2,3-c][1,2,4]triazol-3-yl)-3-methylbutanamide\nSMILES: CC(C)CC(=O)Nc1nnc2n1CCS2\nTarget: P42858, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1055"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "3-(1-cyano-1-methyl-ethyl)-N-[4-methyl-3-[(3-methyl-4-oxo-quinazolin-6-yl)amino]phenyl]benzamide", "compound_smiles": "Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1", "compound_inchikey": "ZGBGPEDJXCYQPH-UHFFFAOYSA-N", "target_uniprot": "Q00613", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 3, "active_context": "Known active against: YES, BRAF, RAF1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-(1-cyano-1-methyl-ethyl)-N-[4-methyl-3-[(3-methyl-4-oxo-quinazolin-6-yl)amino]phenyl]benzamide\nSMILES: Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1\nTarget: Q00613, protein\nContext: Known active against: YES, BRAF, RAF1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1056"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID862934", "compound_smiles": "O=C(Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)N2)c1ccco1", "compound_inchikey": "IYQCXUQBJZSNKQ-UHFFFAOYSA-N", "target_uniprot": "P39748", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID862934\nSMILES: O=C(Nc1nc2n(n1)C(c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)N2)c1ccco1\nTarget: P39748, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1057"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "COUMARIN", "compound_smiles": "O=c1ccc2ccccc2o1", "compound_inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: COUMARIN\nSMILES: O=c1ccc2ccccc2o1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1058"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "FILGOTINIB", "compound_smiles": "O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1", "compound_inchikey": "RIJLVEAXPNLDTC-UHFFFAOYSA-N", "target_uniprot": "Q7L7X3", "target_gene": "TAOK1", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: FILGOTINIB\nSMILES: O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1\nTarget: TAOK1 (Q7L7X3), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1059"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "937174-76-0", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-UHFFFAOYSA-N", "target_uniprot": "Q13233", "target_gene": "MAP3K1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 937174-76-0\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21\nTarget: MAP3K1 (Q13233), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1060"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID47202297", "compound_smiles": "Clc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1", "compound_inchikey": "YCTIQUBQKOXQHI-UHFFFAOYSA-N", "target_uniprot": "Q00975", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID47202297\nSMILES: Clc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1\nTarget: Q00975, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1061"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "1-(4-chlorophenyl)-3-(2-(pyridin-4-yl)ethyl)urea", "compound_smiles": "O=C(NCCc1ccncc1)Nc1ccc(Cl)cc1", "compound_inchikey": "UYHKBFKPGOODMU-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(4-chlorophenyl)-3-(2-(pyridin-4-yl)ethyl)urea\nSMILES: O=C(NCCc1ccncc1)Nc1ccc(Cl)cc1\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1062"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Crizotinib", "compound_smiles": "CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", "compound_inchikey": "KTEIFNKAUNYNJU-UHFFFAOYSA-N", "target_uniprot": "Q9H1R3", "target_gene": "MYLK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Crizotinib\nSMILES: CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl\nTarget: MYLK2 (Q9H1R3), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1063"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "6-(3-(2,5-difluorophenyl)-1H-pyrazol-4-yl)-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine", "compound_smiles": "CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12", "compound_inchikey": "XQFBFBBFUGBKRH-UHFFFAOYSA-N", "target_uniprot": "P06239", "target_gene": "LCK", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: p38-alpha", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 6-(3-(2,5-difluorophenyl)-1H-pyrazol-4-yl)-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine\nSMILES: CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12\nTarget: LCK (P06239), kinase\nContext: Known active against: p38-alpha\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1064"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(R)-2-amino-N-(5-aminopentyl)-N-benzyl-3-(naphthalen-2-yl)propanamide", "compound_smiles": "NCCCCCN(Cc1ccccc1)C(=O)[C@H](N)Cc1ccc2ccccc2c1", "compound_inchikey": "LZDGUDVPKCSOIH-XMMPIXPASA-N", "target_uniprot": "P32245", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.886056647693163, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (R)-2-amino-N-(5-aminopentyl)-N-benzyl-3-(naphthalen-2-yl)propanamide\nSMILES: NCCCCCN(Cc1ccccc1)C(=O)[C@H](N)Cc1ccc2ccccc2c1\nTarget: P32245, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1065"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "BMS-986202", "compound_smiles": "[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC", "compound_inchikey": "BBRMAVGRWHNAIG-FIBGUPNXSA-N", "target_uniprot": "P11712", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.3979400086720375, "publication_year": 2021, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: BMS-986202\nSMILES: [2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC\nTarget: P11712, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1066"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "DECERNOTINIB", "compound_smiles": "CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F", "compound_inchikey": "ASUGUQWIHMTFJL-QGZVFWFLSA-N", "target_uniprot": "Q13188", "target_gene": "MST2", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: DECERNOTINIB\nSMILES: CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F\nTarget: MST2 (Q13188), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1067"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(R)-6-((1-(Cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-5-(4'-(1-methyl-1H-pyrazol-4-yl)-[1,1'-biphenyl]-4-yl)-4,6-diazaspiro[2.4]hept-4-en-7-one", "compound_smiles": "Cn1cc(-c2ccc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)cc2)cn1", "compound_inchikey": "VXNJFKPHXOAQEY-HXUWFJFHSA-N", "target_uniprot": "P49327", "activity_type": "IC50", "activity_value_nm": 28.0, "pchembl_value": 7.55, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (R)-6-((1-(Cyclopropanecarbonyl)pyrrolidin-3-yl)methyl)-5-(4'-(1-methyl-1H-pyrazol-4-yl)-[1,1'-biphenyl]-4-yl)-4,6-diazaspiro[2.4]hept-4-en-7-one\nSMILES: Cn1cc(-c2ccc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)cc2)cn1\nTarget: P49327, protein\nActivity: IC50 = 28.0 nM (pChEMBL 7.55)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1068"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "VELIPARIB", "compound_smiles": "C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1", "compound_inchikey": "JNAHVYVRKWKWKQ-CYBMUJFWSA-N", "target_uniprot": "P43405", "target_gene": "SYK", "target_family": "kinase", "num_active_targets": 3, "num_inactive_targets": 2, "active_context": "Active against 3 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: VELIPARIB\nSMILES: C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1\nTarget: SYK (P43405), kinase\nContext: Active against 3 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1069"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(3,4-Dimethoxy-phenyl)-(6,7-dimethoxy-quinolin-4-yl)-amine", "compound_smiles": "COc1ccc(Nc2ccnc3cc(OC)c(OC)cc23)cc1OC", "compound_inchikey": "PPOIGSDSVMYNSD-UHFFFAOYSA-N", "target_uniprot": "P00533", "target_gene": "EGFR", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.1", "pchembl_value": 4.092102059816066, "publication_year": 1997, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (3,4-Dimethoxy-phenyl)-(6,7-dimethoxy-quinolin-4-yl)-amine\nSMILES: COc1ccc(Nc2ccnc3cc(OC)c(OC)cc23)cc1OC\nTarget: EGFR (P00533), kinase\nResult: No significant activity at 10 µM; pChEMBL: 4.1\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1070"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26667145", "compound_smiles": "COc1ccc(/C=N/NC(=O)CCn2cnc3ccccc32)cc1", "compound_inchikey": "NEXBEGNBBBAVQC-UDWIEESQSA-N", "target_uniprot": "Q9UBT6", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26667145\nSMILES: COc1ccc(/C=N/NC(=O)CCn2cnc3ccccc32)cc1\nTarget: Q9UBT6, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1071"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "GDC-0879", "compound_smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "compound_inchikey": "DEZZLWQELQORIU-UHFFFAOYSA-N", "target_uniprot": "Q9NQU5", "target_gene": "PAK6", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: GDC-0879\nSMILES: OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1\nTarget: PAK6 (Q9NQU5), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1072"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID49641981", "compound_smiles": "COc1ccc(OC)c(/C=N\\NC(=O)c2c(C)nc3cc(C)ccn23)c1", "compound_inchikey": "LZQPJUJZZZFBGX-JAIQZWGSSA-N", "target_uniprot": "P49862", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 70 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.2", "pchembl_value": 4.157671645048515, "publication_year": 2013, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49641981\nSMILES: COc1ccc(OC)c(/C=N\\NC(=O)c2c(C)nc3cc(C)ccn23)c1\nTarget: P49862, protein\nResult: Best measurement: 70 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.2\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1073"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "NA", "compound_smiles": "CC(C)(C)c1cc2c(OCCCn3cc(CN(O)C(=O)CCCCCn4cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)C2", "compound_inchikey": "KWUKMWCAXFKKIK-DRUGFRRLSA-N", "target_uniprot": "Q9H2X3", "activity_type": "IC50", "activity_value_nm": 156.0, "pchembl_value": 6.81, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NA\nSMILES: CC(C)(C)c1cc2c(OCCCn3cc(CN(O)C(=O)CCCCCn4cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)C2\nTarget: Q9H2X3, protein\nActivity: IC50 = 156.0 nM (pChEMBL 6.81)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1074"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "rac-1-((2R*,5S*)-5-(4-Benzylphenyl)-1,4-dioxan-2-yl)-N,N,N-trimethylmethanaminium Iodide", "compound_smiles": "C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(Cc3ccccc3)cc2)CO1.[I-]", "compound_inchikey": "BPZCQQKODJNKRW-MUCZFFFMSA-M", "target_uniprot": "P08173", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: rac-1-((2R*,5S*)-5-(4-Benzylphenyl)-1,4-dioxan-2-yl)-N,N,N-trimethylmethanaminium Iodide\nSMILES: C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(Cc3ccccc3)cc2)CO1.[I-]\nTarget: P08173, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1075"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "3-((1H-Pyrrolo[2,3-b]pyridin-4-yl)oxy)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methylbenzamide", "compound_smiles": "CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1", "compound_inchikey": "SMPGEBOIKULBCT-UHFFFAOYSA-N", "target_uniprot": "P07332", "activity_type": "IC50", "activity_value_nm": 527.0, "pchembl_value": 6.28, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "FES", "target_family": "kinase", "context_text": "Compound: 3-((1H-Pyrrolo[2,3-b]pyridin-4-yl)oxy)-N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-4-methylbenzamide\nSMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1\nTarget: FES (P07332), kinase\nActivity: IC50 = 527.0 nM (pChEMBL 6.28)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1076"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID103904739", "compound_smiles": "CC(=O)NCC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12", "compound_inchikey": "RYYNGWLOYLRZLK-UHFFFAOYSA-N", "target_uniprot": "P48729", "target_gene": "CSNK1A1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904739\nSMILES: CC(=O)NCC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12\nTarget: CSNK1A1 (P48729), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1077"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26667975", "compound_smiles": "COCC(C)NC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1", "compound_inchikey": "MKYUQMHSEIPNGO-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26667975\nSMILES: COCC(C)NC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1078"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905525", "compound_smiles": "COc1ccc(C=NNc2ncnc3c2[nH]c2ccccc23)cc1OC", "compound_inchikey": "YDOPLCNFRXOHCC-UHFFFAOYSA-N", "target_uniprot": "O94806", "target_gene": "PRKD3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905525\nSMILES: COc1ccc(C=NNc2ncnc3c2[nH]c2ccccc23)cc1OC\nTarget: PRKD3 (O94806), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1079"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "1-(8-(2,6-dimethylbenzylamino)-2,3-dimethylimidazo[1,2-a]pyridin-6-yl)piperidin-2-one", "compound_smiles": "Cc1cccc(C)c1CNc1cc(N2CCCCC2=O)cn2c(C)c(C)nc12", "compound_inchikey": "LAFOUUWSNUQMPK-UHFFFAOYSA-N", "target_uniprot": "P11712", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.853871964321762, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(8-(2,6-dimethylbenzylamino)-2,3-dimethylimidazo[1,2-a]pyridin-6-yl)piperidin-2-one\nSMILES: Cc1cccc(C)c1CNc1cc(N2CCCCC2=O)cn2c(C)c(C)nc12\nTarget: P11712, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1080"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "US9233968, 27", "compound_smiles": "O=C(Nc1cccc(C#Cc2ccc3nccn3n2)c1)c1ccccc1", "compound_inchikey": "FHAGOEPYEYMCRJ-UHFFFAOYSA-N", "target_uniprot": "P09619", "activity_type": "IC50", "activity_value_nm": 27.0, "pchembl_value": 7.57, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PDGFRB", "target_family": "kinase", "context_text": "Compound: US9233968, 27\nSMILES: O=C(Nc1cccc(C#Cc2ccc3nccn3n2)c1)c1ccccc1\nTarget: PDGFRB (P09619), kinase\nActivity: IC50 = 27.0 nM (pChEMBL 7.57)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1081"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N2-(3-Bromo-phenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine", "compound_smiles": "CC1(C)N=C(N)N=C(Nc2cccc(Br)c2)N1", "compound_inchikey": "ODCAEXNEGXTNBY-UHFFFAOYSA-N", "target_uniprot": "Q9NUW8", "target_gene": null, "target_family": null, "num_active_targets": 6, "num_inactive_targets": 2, "active_context": "Active against 6 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N2-(3-Bromo-phenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine\nSMILES: CC1(C)N=C(N)N=C(Nc2cccc(Br)c2)N1\nTarget: Q9NUW8, protein\nContext: Active against 6 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1082"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(3-Chloro-phenyl)-[3-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-amine", "compound_smiles": "COc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1", "compound_inchikey": "CNEAVADKWYPXBR-UHFFFAOYSA-N", "target_uniprot": "P00521", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: EGFR", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (3-Chloro-phenyl)-[3-(4-methoxy-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-amine\nSMILES: COc1ccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1\nTarget: P00521, protein\nContext: Known active against: EGFR\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1083"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "5-Chloro-N-(3,5-difluorophenyl)-2-hydroxybenzamide", "compound_smiles": "O=C(Nc1cc(F)cc(F)c1)c1cc(Cl)ccc1O", "compound_inchikey": "FRVRBHNCPAKNHJ-UHFFFAOYSA-N", "target_uniprot": "P51575", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-Chloro-N-(3,5-difluorophenyl)-2-hydroxybenzamide\nSMILES: O=C(Nc1cc(F)cc(F)c1)c1cc(Cl)ccc1O\nTarget: P51575, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1084"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Afatinib", "compound_smiles": "CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1", "compound_inchikey": "ULXXDDBFHOBEHA-UHFFFAOYSA-N", "target_uniprot": "P29322", "target_gene": "EPHA8", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Afatinib\nSMILES: CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1\nTarget: EPHA8 (P29322), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1085"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "ENTINOSTAT", "compound_smiles": "Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1", "compound_inchikey": "INVTYAOGFAGBOE-UHFFFAOYSA-N", "target_uniprot": "Q9UKV0", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.8", "pchembl_value": 4.75, "publication_year": 2009, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: ENTINOSTAT\nSMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1\nTarget: Q9UKV0, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.8\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1086"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "NMS-1286937", "compound_smiles": "COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2", "compound_inchikey": "SWTRIZHCIUWGAU-UHFFFAOYSA-N", "target_uniprot": "P49748", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: NMS-1286937\nSMILES: COc1ccc(N2CCN(C)CC2)cc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2\nTarget: P49748, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1087"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4265136", "compound_smiles": "Cc1ccccc1OCc1nc2c3cnn(C)c3ncn2n1", "compound_inchikey": "PQAVFPXYUPPTRG-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4265136\nSMILES: Cc1ccccc1OCc1nc2c3cnn(C)c3ncn2n1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1088"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID49732029", "compound_smiles": "COc1ccccc1OCc1cc(C(=O)N(C)CCC2CCCCO2)no1", "compound_inchikey": "GEGALIGBNXCNKA-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49732029\nSMILES: COc1ccccc1OCc1cc(C(=O)N(C)CCC2CCCCO2)no1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1089"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-(Hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-6,7-dimethoxy-N-[1-(phenylmethyl)-4-piperidinyl]-4-quinazolinamine", "compound_smiles": "COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC", "compound_inchikey": "OSXFATOLZGZLSK-UHFFFAOYSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(Hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-6,7-dimethoxy-N-[1-(phenylmethyl)-4-piperidinyl]-4-quinazolinamine\nSMILES: COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC\nTarget: P42858, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1090"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID57269095", "compound_smiles": "NC(=O)NC(CC(=O)NNC(=O)c1ccccn1)c1ccccc1Cl", "compound_inchikey": "FJTJITAIOTUTAR-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID57269095\nSMILES: NC(=O)NC(CC(=O)NNC(=O)c1ccccn1)c1ccccc1Cl\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1091"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US9926281, Compound 102", "compound_smiles": "Cc1c(Cl)cccc1N1CCN(C(=O)CCC2(c3cccnc3)NC(=O)NC2=O)CC1", "compound_inchikey": "YWROEIZQBJMMJT-UHFFFAOYSA-N", "target_uniprot": "P45452", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US9926281, Compound 102\nSMILES: Cc1c(Cl)cccc1N1CCN(C(=O)CCC2(c3cccnc3)NC(=O)NC2=O)CC1\nTarget: P45452, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1092"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Tofacitinib", "compound_smiles": "CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12", "compound_inchikey": "UJLAWZDWDVHWOW-UHFFFAOYSA-N", "target_uniprot": "P21802", "target_gene": "FGFR2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Tofacitinib\nSMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12\nTarget: FGFR2 (P21802), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1093"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruxolitinib phosphate", "compound_smiles": "N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O", "compound_inchikey": "JFMWPOCYMYGEDM-UHFFFAOYSA-N", "target_uniprot": "Q96BR1", "target_gene": "SGK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruxolitinib phosphate\nSMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O\nTarget: SGK3 (Q96BR1), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1094"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "THUNBERGINOL B", "compound_smiles": "O=c1oc(-c2ccc(O)c(O)c2)cc2cc(O)cc(O)c12", "compound_inchikey": "NHFGEHLUROYMEB-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: THUNBERGINOL B\nSMILES: O=c1oc(-c2ccc(O)c(O)c2)cc2cc(O)cc(O)c12\nTarget: Q8WZA2, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1095"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Tofacitinib", "compound_smiles": "CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12", "compound_inchikey": "UJLAWZDWDVHWOW-UHFFFAOYSA-N", "target_uniprot": "P08581", "target_gene": "MET", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Tofacitinib\nSMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12\nTarget: MET (P08581), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1096"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US9505762, 129", "compound_smiles": "Cn1nnnc1Cn1cnc2c(N3CCC(F)(F)C3)nc(OCC(C)(C)C)nc21", "compound_inchikey": "LGVDZAZEMSRMLX-UHFFFAOYSA-N", "target_uniprot": "P21554", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US9505762, 129\nSMILES: Cn1nnnc1Cn1cnc2c(N3CCC(F)(F)C3)nc(OCC(C)(C)C)nc21\nTarget: P21554, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1097"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "6-((4'-chloro-3-methoxy-3'-methyl-4-::US10668067, Example 1-73", "compound_smiles": "CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1ccc(-c2ccc(Cl)c(C)c2)cc1OC", "compound_inchikey": "LPSTUIKKMUOIOD-UHFFFAOYSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 6-((4'-chloro-3-methoxy-3'-methyl-4-::US10668067, Example 1-73\nSMILES: CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1ccc(-c2ccc(Cl)c(C)c2)cc1OC\nTarget: P08684, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1098"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-(3-(1-(2-(3,4-dichlorophenyl)-N-methylacetamido)-2-(pyrrolidin-1-yl)ethyl)phenoxy)acetic acid hydrochloride", "compound_smiles": "CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(OCC(=O)O)c1.Cl", "compound_inchikey": "FNDGLVOYAQNQPE-UHFFFAOYSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(3-(1-(2-(3,4-dichlorophenyl)-N-methylacetamido)-2-(pyrrolidin-1-yl)ethyl)phenoxy)acetic acid hydrochloride\nSMILES: CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(OCC(=O)O)c1.Cl\nTarget: P10828, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1099"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US8937068, 163", "compound_smiles": "CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(OC)c3)nc2n1", "compound_inchikey": "YBERBXAVYCSDAR-UHFFFAOYSA-N", "target_uniprot": "P45983", "target_gene": "JNK1", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: PIK3CA", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US8937068, 163\nSMILES: CCNC(=O)Nc1ccc2ncc(Nc3ccc(C)c(OC)c3)nc2n1\nTarget: JNK1 (P45983), kinase\nContext: Known active against: PIK3CA\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1100"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14724892", "compound_smiles": "CCCCCCCCCCSc1n[nH]c(NC(C)=O)n1", "compound_inchikey": "OOBHNUMOYXOVJB-UHFFFAOYSA-N", "target_uniprot": "Q9NR56", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14724892\nSMILES: CCCCCCCCCCSc1n[nH]c(NC(C)=O)n1\nTarget: Q9NR56, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1101"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)phenylamine", "compound_smiles": "c1ccc(Nc2n[nH]c3c2Cc2ccccc2-3)cc1", "compound_inchikey": "HXUODZKNCJWKGP-UHFFFAOYSA-N", "target_uniprot": "P09619", "activity_type": "IC50", "activity_value_nm": 317.0, "pchembl_value": 6.5, "publication_year": 2005, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PDGFRB", "target_family": "kinase", "context_text": "Compound: (2,4-dihydroindeno[1,2-c]pyrazol-3-yl)phenylamine\nSMILES: c1ccc(Nc2n[nH]c3c2Cc2ccccc2-3)cc1\nTarget: PDGFRB (P09619), kinase\nActivity: IC50 = 317.0 nM (pChEMBL 6.50)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1102"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "RG-547", "compound_smiles": "COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N", "compound_inchikey": "JRNJNYBQQYBCLE-UHFFFAOYSA-N", "target_uniprot": "P11802", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: RG-547\nSMILES: COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N\nTarget: P11802, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1103"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-(6-(3-nitrophenyl)imidazo[2,1-b]thiazol-5-yl)-N-phenylpyrimidin-2-amine", "compound_smiles": "O=[N+]([O-])c1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1", "compound_inchikey": "IWHRJPQDFJDKQC-UHFFFAOYSA-N", "target_uniprot": "P08069", "target_gene": "IGF1R", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: EGFR", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(6-(3-nitrophenyl)imidazo[2,1-b]thiazol-5-yl)-N-phenylpyrimidin-2-amine\nSMILES: O=[N+]([O-])c1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1\nTarget: IGF1R (P08069), kinase\nContext: Known active against: EGFR\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1104"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "KW-2449", "compound_smiles": "O=C(c1ccc(C=Cc2n[nH]c3ccccc23)cc1)N1CCNCC1", "compound_inchikey": "YYLKKYCXAOBSRM-UHFFFAOYSA-N", "target_uniprot": "Q86Y07", "target_gene": "VRK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: KW-2449\nSMILES: O=C(c1ccc(C=Cc2n[nH]c3ccccc23)cc1)N1CCNCC1\nTarget: VRK2 (Q86Y07), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1105"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24836688", "compound_smiles": "c1ccc(P(c2ccccn2)c2ccccn2)cc1", "compound_inchikey": "MHYHLTYYPLBVPL-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24836688\nSMILES: c1ccc(P(c2ccccn2)c2ccccn2)cc1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1106"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID3713416", "compound_smiles": "CCOP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C", "compound_inchikey": "MZXJQFHYVCVKKC-UHFFFAOYSA-N", "target_uniprot": "P04637", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID3713416\nSMILES: CCOP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C\nTarget: P04637, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1107"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "5-(4-ethoxy-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzyl)-N-hydroxythiophene-2-carboxamide", "compound_smiles": "CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)nc12", "compound_inchikey": "NGFDENLSEDFSFN-UHFFFAOYSA-N", "target_uniprot": "P56524", "target_gene": null, "target_family": null, "num_active_targets": 4, "num_inactive_targets": 1, "active_context": "Active against 4 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-(4-ethoxy-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzyl)-N-hydroxythiophene-2-carboxamide\nSMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)s4)ccc3OCC)nc12\nTarget: P56524, protein\nContext: Active against 4 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1108"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "DICHLOROPHEN", "compound_smiles": "Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O", "compound_inchikey": "MDNWOSOZYLHTCG-UHFFFAOYSA-N", "target_uniprot": "P51452", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: DICHLOROPHEN\nSMILES: Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O\nTarget: P51452, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1109"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24818837", "compound_smiles": "COc1ccc(CCNc2ncnc3cc(OC)c(OC)cc23)cc1OC", "compound_inchikey": "QECYXZZAYWHQKA-UHFFFAOYSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24818837\nSMILES: COc1ccc(CCNc2ncnc3cc(OC)c(OC)cc23)cc1OC\nTarget: Q99700, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1110"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruxolitinib phosphate", "compound_smiles": "N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O", "compound_inchikey": "JFMWPOCYMYGEDM-UHFFFAOYSA-N", "target_uniprot": "O60285", "target_gene": "ARK5", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruxolitinib phosphate\nSMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O\nTarget: ARK5 (O60285), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1111"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "SID103904658", "compound_smiles": "CC(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]ncc4c3)c(=O)c2=O)c1", "compound_inchikey": "SHENEEFOURUIBP-UHFFFAOYSA-N", "target_uniprot": "Q13976", "activity_type": "Ki", "activity_value_nm": 5.012, "pchembl_value": 8.3, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PRKG1", "target_family": "kinase", "context_text": "Compound: SID103904658\nSMILES: CC(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]ncc4c3)c(=O)c2=O)c1\nTarget: PRKG1 (Q13976), kinase\nActivity: Ki = 5.0 nM (pChEMBL 8.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1112"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID462145", "compound_smiles": "O=C1c2cccc(NCCCNCCO)c2C(=O)c2cccc(NCCCNCCO)c21", "compound_inchikey": "ZDFMCUHFIYMYTO-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID462145\nSMILES: O=C1c2cccc(NCCCNCCO)c2C(=O)c2cccc(NCCCNCCO)c21\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1113"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US11559537, Compound 2504", "compound_smiles": "CC(C)[C@@H](C(=O)N1CCC[C@H]1B(O)O)N(C)C", "compound_inchikey": "VDMAEHSLZZVIGO-UWVGGRQHSA-N", "target_uniprot": "P27487", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 21 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.7", "pchembl_value": 4.6777807052660805, "publication_year": 2023, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US11559537, Compound 2504\nSMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1B(O)O)N(C)C\nTarget: P27487, protein\nResult: Best measurement: 21 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.7\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1114"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "GDC-0879", "compound_smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "compound_inchikey": "DEZZLWQELQORIU-UHFFFAOYSA-N", "target_uniprot": "Q9BYT3", "target_gene": "STK33", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: GDC-0879\nSMILES: OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1\nTarget: STK33 (Q9BYT3), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1115"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "2-Biphenyl-4-yl-N-{1-(7-hydroxy-1,3,4,5-tetrahydro-benzo[c]azepine-2-carbonyl)-4-[N'-(3-phenyl-propyl)-guanidino]-butyl}-acetamide", "compound_smiles": "N/C(=N/CCCC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCc2cc(O)ccc2C1)NCCCc1ccccc1", "compound_inchikey": "MDVBCKOUBZFSMR-UHFFFAOYSA-N", "target_uniprot": "Q15761", "activity_type": "IC50", "activity_value_nm": 770.0, "pchembl_value": 6.11, "publication_year": 2000, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2-Biphenyl-4-yl-N-{1-(7-hydroxy-1,3,4,5-tetrahydro-benzo[c]azepine-2-carbonyl)-4-[N'-(3-phenyl-propyl)-guanidino]-butyl}-acetamide\nSMILES: N/C(=N/CCCC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCc2cc(O)ccc2C1)NCCCc1ccccc1\nTarget: Q15761, protein\nActivity: IC50 = 770.0 nM (pChEMBL 6.11)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1116"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID57265801", "compound_smiles": "CCOc1ncccc1C(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1", "compound_inchikey": "AWNIRUCXJHUJPT-UHFFFAOYSA-N", "target_uniprot": "P48426", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID57265801\nSMILES: CCOc1ncccc1C(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1\nTarget: P48426, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1117"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(S)-N-(1-((4-(N-(tert- butyl)sulfamoyl)phenyl)amino)-3- (4-methoxyphenyl)-1-oxopropan-2- yl)thiazole-2-carboxamide::US10968172, ID # 19v", "compound_smiles": "COc1ccc(C[C@H](NC(=O)c2nccs2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1", "compound_inchikey": "ZICKDFUJPSCHIU-FQEVSTJZSA-N", "target_uniprot": "Q70CQ3", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-N-(1-((4-(N-(tert- butyl)sulfamoyl)phenyl)amino)-3- (4-methoxyphenyl)-1-oxopropan-2- yl)thiazole-2-carboxamide::US10968172, ID # 19v\nSMILES: COc1ccc(C[C@H](NC(=O)c2nccs2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1\nTarget: Q70CQ3, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1118"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904973", "compound_smiles": "COc1cncc(C=Cc2ccncc2)c1", "compound_inchikey": "UPWCZNHPRXLPCZ-UHFFFAOYSA-N", "target_uniprot": "O94806", "target_gene": "PRKD3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904973\nSMILES: COc1cncc(C=Cc2ccncc2)c1\nTarget: PRKD3 (O94806), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1119"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "GSK-2636771", "compound_smiles": "Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F", "compound_inchikey": "XTKLTGBKIDQGQL-UHFFFAOYSA-N", "target_uniprot": "Q9NWZ3", "target_gene": "IRAK4", "target_family": "kinase", "num_active_targets": 3, "num_inactive_targets": 12, "active_context": "Known active against: PIK3CB, PIK3C2B, PIK3CD", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: GSK-2636771\nSMILES: Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F\nTarget: IRAK4 (Q9NWZ3), kinase\nContext: Known active against: PIK3CB, PIK3C2B, PIK3CD\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1120"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17415001", "compound_smiles": "CCc1ccc(C2CC(c3ccco3)=NN2S(C)(=O)=O)cc1", "compound_inchikey": "OAOCQEHAIHFWPC-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17415001\nSMILES: CCc1ccc(C2CC(c3ccco3)=NN2S(C)(=O)=O)cc1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1121"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "N6-[4-[2-[3,5-Di-tert-butylbenzamido]ethyl]benzyl]adenosine-5'-N-methylcarboxamide", "compound_smiles": "CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O", "compound_inchikey": "CUFYDFNIWQIZRU-ACIRYHQQSA-N", "target_uniprot": "P30542", "activity_type": "Ki", "activity_value_nm": 128.0, "pchembl_value": 6.89, "publication_year": 2010, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N6-[4-[2-[3,5-Di-tert-butylbenzamido]ethyl]benzyl]adenosine-5'-N-methylcarboxamide\nSMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CNC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)ncnc32)[C@H](O)[C@@H]1O\nTarget: P30542, protein\nActivity: Ki = 128.0 nM (pChEMBL 6.89)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1122"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruxolitinib phosphate", "compound_smiles": "N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O", "compound_inchikey": "JFMWPOCYMYGEDM-UHFFFAOYSA-N", "target_uniprot": "P19525", "target_gene": "PRKR", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruxolitinib phosphate\nSMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O\nTarget: PRKR (P19525), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1123"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID3716591", "compound_smiles": "c1ccc(OCCSc2nnnn2-c2ccccc2)cc1", "compound_inchikey": "YCVBUYMWSKRORW-UHFFFAOYSA-N", "target_uniprot": "Q13951", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID3716591\nSMILES: c1ccc(OCCSc2nnnn2-c2ccccc2)cc1\nTarget: Q13951, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1124"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24793316", "compound_smiles": "COc1ccc(Cc2c(O)nc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc2O)cc1", "compound_inchikey": "FLAIURVFGHEBSP-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24793316\nSMILES: COc1ccc(Cc2c(O)nc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc2O)cc1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1125"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-Ethyl-2-pyrrolidin-1-yl-N-{2-[2-(trifluoromethoxy)phenyl]-ethyl}ethanamine", "compound_smiles": "CCN(CCc1ccccc1OC(F)(F)F)CCN1CCCC1", "compound_inchikey": "CBSIZHJYORKATA-UHFFFAOYSA-N", "target_uniprot": "P23975", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-Ethyl-2-pyrrolidin-1-yl-N-{2-[2-(trifluoromethoxy)phenyl]-ethyl}ethanamine\nSMILES: CCN(CCc1ccccc1OC(F)(F)F)CCN1CCCC1\nTarget: P23975, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1126"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "US10745401, Example 120::US11466007, Example 120", "compound_smiles": "Cc1cccc2c(C3CCN(CCN4CCc5cccnc5C4=O)CC3)noc12", "compound_inchikey": "HRYRQGNBMJXYNY-UHFFFAOYSA-N", "target_uniprot": "P14416", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US10745401, Example 120::US11466007, Example 120\nSMILES: Cc1cccc2c(C3CCN(CCN4CCc5cccnc5C4=O)CC3)noc12\nTarget: P14416, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1127"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "US10544143, Example 803::US10730877, Example 803::US11053244, Example 803", "compound_smiles": "Cc1c(-c2[nH]c3ccc(N4CCN(CC(=O)N(C)C)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C", "compound_inchikey": "VXLNTVJFJDKGST-KRWDZBQOSA-N", "target_uniprot": "Q9NR96", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US10544143, Example 803::US10730877, Example 803::US11053244, Example 803\nSMILES: Cc1c(-c2[nH]c3ccc(N4CCN(CC(=O)N(C)C)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C\nTarget: Q9NR96, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1128"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17406898", "compound_smiles": "O=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1", "compound_inchikey": "HXGQRWZADXCETM-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17406898\nSMILES: O=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1129"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "3-(((3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino)methyl)phenol", "compound_smiles": "COc1ccc(-c2c(C)nn3c(NCc4cccc(O)c4)ccnc23)cc1F", "compound_inchikey": "BBIGPMDNCLTGTE-UHFFFAOYSA-N", "target_uniprot": "P42356", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(((3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino)methyl)phenol\nSMILES: COc1ccc(-c2c(C)nn3c(NCc4cccc(O)c4)ccnc23)cc1F\nTarget: P42356, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1130"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-3-methyl-N-(2-(4-methylpiperazin-1-yl)ethyl)-1H-pyrrolo[3,2-d]pyridazine-2-carboxamide", "compound_smiles": "Cc1c(C(=O)NCCN2CCN(C)CC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12", "compound_inchikey": "QXWHKOZXCRDBND-UHFFFAOYSA-N", "target_uniprot": "P00533", "activity_type": "IC50", "activity_value_nm": 257.0, "pchembl_value": 6.59, "publication_year": 2009, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "EGFR", "target_family": "kinase", "context_text": "Compound: 4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-3-methyl-N-(2-(4-methylpiperazin-1-yl)ethyl)-1H-pyrrolo[3,2-d]pyridazine-2-carboxamide\nSMILES: Cc1c(C(=O)NCCN2CCN(C)CC2)[nH]c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12\nTarget: EGFR (P00533), kinase\nActivity: IC50 = 257.0 nM (pChEMBL 6.59)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1131"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "3-(5-(1-(3,5-difluorobenzyl)piperidin-4-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione", "compound_smiles": "O=C1CCC(N2Cc3cc(C4CCN(Cc5cc(F)cc(F)c5)CC4)ccc3C2=O)C(=O)N1", "compound_inchikey": "UFOOEGKFLBPCDV-UHFFFAOYSA-N", "target_uniprot": "Q13422", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": 2021, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(5-(1-(3,5-difluorobenzyl)piperidin-4-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione\nSMILES: O=C1CCC(N2Cc3cc(C4CCN(Cc5cc(F)cc(F)c5)CC4)ccc3C2=O)C(=O)N1\nTarget: Q13422, protein\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1132"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(4aS,6aS,6bR,8aR,16aR,16bR,18bS)-2,2,6a,6b,9,9,16a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,16,16a,16b,17,18b-octadecahydrochryseno[2,1-b]phenazine-4a-carboxylic acid", "compound_smiles": "CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1", "compound_inchikey": "XEUJIKABFNCODT-KCDITZHISA-N", "target_uniprot": "P29350", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.3979400086720375, "publication_year": 2009, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (4aS,6aS,6bR,8aR,16aR,16bR,18bS)-2,2,6a,6b,9,9,16a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,16,16a,16b,17,18b-octadecahydrochryseno[2,1-b]phenazine-4a-carboxylic acid\nSMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1\nTarget: P29350, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1133"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID7967308", "compound_smiles": "CC(C)Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1", "compound_inchikey": "GBXSXYPMIFTYHI-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7967308\nSMILES: CC(C)Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1134"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "COBIMETINIB", "compound_smiles": "O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1", "compound_inchikey": "BSMCAPRUBJMWDF-KRWDZBQOSA-N", "target_uniprot": "Q9BZE4", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: COBIMETINIB\nSMILES: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1\nTarget: Q9BZE4, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1135"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID16952813", "compound_smiles": "COc1cccc2sc(NC(=O)c3ccc(Br)s3)nc12", "compound_inchikey": "WZOVEIOCKHJDIW-UHFFFAOYSA-N", "target_uniprot": "P10696", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID16952813\nSMILES: COc1cccc2sc(NC(=O)c3ccc(Br)s3)nc12\nTarget: P10696, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1136"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(S)-1-(2-((S)-7-Fluoro-3-(trifluoromethyl)-2,3-dihydrobenzo[f]-[1,4]oxazepin-4(5H)-yl)-2-oxoethyl)-5'-(1-methyl-1H-pyrazol-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione", "compound_smiles": "Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1", "compound_inchikey": "VDEZYUOBIXKTHI-NVQXNPDNSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-1-(2-((S)-7-Fluoro-3-(trifluoromethyl)-2,3-dihydrobenzo[f]-[1,4]oxazepin-4(5H)-yl)-2-oxoethyl)-5'-(1-methyl-1H-pyrazol-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione\nSMILES: Cn1cc(-c2ccc3c(c2)CC[C@]32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C(F)(F)F)C2=O)cn1\nTarget: Q12809, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1137"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID4258795", "compound_smiles": "O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCCCC1", "compound_inchikey": "GGRKZCFKHYAAJB-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID4258795\nSMILES: O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCCCC1\nTarget: P18054, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1138"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "2,4-Pyridine-dicarboxylic acid", "compound_smiles": "O=C(O)c1ccnc(C(=O)O)c1", "compound_inchikey": "MJIVRKPEXXHNJT-UHFFFAOYSA-N", "target_uniprot": "Q6W5P4", "target_gene": null, "target_family": null, "num_active_targets": 6, "num_inactive_targets": 2, "active_context": "Active against 6 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2,4-Pyridine-dicarboxylic acid\nSMILES: O=C(O)c1ccnc(C(=O)O)c1\nTarget: Q6W5P4, protein\nContext: Active against 6 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1139"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(3bS,4aR)-N-(2,6-Dimethoxybenzyl)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophene-1-carboxamide", "compound_smiles": "COc1cccc(OC)c1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C", "compound_inchikey": "YDJSMBUXIVDGDF-RDTXWAMCSA-N", "target_uniprot": "Q99500", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (3bS,4aR)-N-(2,6-Dimethoxybenzyl)-3,4,4-trimethyl-3b,4,4a,5-tetrahydrocyclopropa[3,4]cyclopenta[1,2-c]thiophene-1-carboxamide\nSMILES: COc1cccc(OC)c1CNC(=O)c1sc(C)c2c1C[C@@H]1[C@H]2C1(C)C\nTarget: Q99500, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1140"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "SUNITINIB", "compound_smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C", "compound_inchikey": "WINHZLLDWRZWRT-ATVHPVEESA-N", "target_uniprot": "Q9UKE5", "activity_type": "Kd", "activity_value_nm": 25.0, "pchembl_value": 7.6, "publication_year": 2009, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "TNIK", "target_family": "kinase", "context_text": "Compound: SUNITINIB\nSMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c1C\nTarget: TNIK (Q9UKE5), kinase\nActivity: Kd = 25.0 nM (pChEMBL 7.60)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1141"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "CINACALCET", "compound_smiles": "C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12", "compound_inchikey": "VDHAWDNDOKGFTD-MRXNPFEDSA-N", "target_uniprot": "P41180", "activity_type": "EC50", "activity_value_nm": 4.0, "pchembl_value": 8.4, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: CINACALCET\nSMILES: C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12\nTarget: P41180, protein\nActivity: EC50 = 4.0 nM (pChEMBL 8.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1142"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID103904554", "compound_smiles": "NCC(NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1", "compound_inchikey": "MLGGUGPIWDHBAI-UHFFFAOYSA-N", "target_uniprot": "P51955", "target_gene": "NEK2", "target_family": "kinase", "num_active_targets": 29, "num_inactive_targets": 1, "active_context": "Known active against: AKT2, S6K1, p38-delta", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103904554\nSMILES: NCC(NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1\nTarget: NEK2 (P51955), kinase\nContext: Known active against: AKT2, S6K1, p38-delta\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1143"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49726278", "compound_smiles": "NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccco2)c1N", "compound_inchikey": "ZRLHOQWEBMNUHN-UHFFFAOYSA-N", "target_uniprot": "P53350", "target_gene": "PLK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49726278\nSMILES: NC(=O)c1nsc(C(=O)N(c2cccc(F)c2)C(C(=O)NC2CCCC2)c2ccco2)c1N\nTarget: PLK1 (P53350), kinase\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1144"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17503956", "compound_smiles": "Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1", "compound_inchikey": "CPZZDLSITZBBJF-UHFFFAOYSA-N", "target_uniprot": "P07550", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17503956\nSMILES: Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1\nTarget: P07550, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1145"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "2-(4-(4-(Isoquinolin-4-yl)phenyl)-1H-pyrazol-1-yl)-N,N-dimethylacetamide", "compound_smiles": "CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1", "compound_inchikey": "WULUGQONDYDNKY-UHFFFAOYSA-N", "target_uniprot": "Q9UQ88", "activity_type": "IC50", "activity_value_nm": 1.7, "pchembl_value": 8.77, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "CDC2L2", "target_family": "kinase", "context_text": "Compound: 2-(4-(4-(Isoquinolin-4-yl)phenyl)-1H-pyrazol-1-yl)-N,N-dimethylacetamide\nSMILES: CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1\nTarget: CDC2L2 (Q9UQ88), kinase\nActivity: IC50 = 1.7 nM (pChEMBL 8.77)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1146"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID49715860", "compound_smiles": "COc1cc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)ccc1O", "compound_inchikey": "LOIJGQHADXQMMX-OEAKJJBVSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49715860\nSMILES: COc1cc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)ccc1O\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1147"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "c[Nle-Gln-D-Nal(2')-Arg-Trp-Glu]-NH2", "compound_smiles": "CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(N)=O)NC1=O", "compound_inchikey": "TUOOEJAUOYDGGA-BWBQVKFQSA-N", "target_uniprot": "P32245", "activity_type": "IC50", "activity_value_nm": 65.0, "pchembl_value": 7.19, "publication_year": 2006, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: c[Nle-Gln-D-Nal(2')-Arg-Trp-Glu]-NH2\nSMILES: CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCC(N)=O)NC1=O\nTarget: P32245, protein\nActivity: IC50 = 65.0 nM (pChEMBL 7.19)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1148"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "3,4,8-Triphenyl-2-(trifluoromethyl)quinoline", "compound_smiles": "FC(F)(F)c1nc2c(-c3ccccc3)cccc2c(-c2ccccc2)c1-c1ccccc1", "compound_inchikey": "ORWXBTZZOMGLKM-UHFFFAOYSA-N", "target_uniprot": "P22413", "activity_type": "IC50", "activity_value_nm": 180.0, "pchembl_value": 6.75, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3,4,8-Triphenyl-2-(trifluoromethyl)quinoline\nSMILES: FC(F)(F)c1nc2c(-c3ccccc3)cccc2c(-c2ccccc2)c1-c1ccccc1\nTarget: P22413, protein\nActivity: IC50 = 180.0 nM (pChEMBL 6.75)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1149"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "MK-8033", "compound_smiles": "Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1", "compound_inchikey": "VMJFTOSOFDEKTM-UHFFFAOYSA-N", "target_uniprot": "P36507", "target_gene": "MEK2", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: MK-8033\nSMILES: Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1\nTarget: MEK2 (P36507), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1150"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-(4-methyl-3-(piperidin-1-ylsulfonyl)phenyl)acetamide", "compound_smiles": "Cc1ccc(NC(=O)CN2C(=O)CN(C)C2=O)cc1S(=O)(=O)N1CCCCC1", "compound_inchikey": "HWYHOBHDJJUTJK-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-(4-methyl-3-(piperidin-1-ylsulfonyl)phenyl)acetamide\nSMILES: Cc1ccc(NC(=O)CN2C(=O)CN(C)C2=O)cc1S(=O)(=O)N1CCCCC1\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1151"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "BETAXOLOL", "compound_smiles": "CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1", "compound_inchikey": "NWIUTZDMDHAVTP-UHFFFAOYSA-N", "target_uniprot": "P08588", "activity_type": "Kd", "activity_value_nm": 1.585, "pchembl_value": 8.8, "publication_year": 2015, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: BETAXOLOL\nSMILES: CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1\nTarget: P08588, protein\nActivity: Kd = 1.6 nM (pChEMBL 8.80)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1152"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "1-(4-(4-aminoisoxazolo[5,4-d]pyrimidin-3-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea", "compound_smiles": "Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12", "compound_inchikey": "ZXLFIHLBHMLHFJ-UHFFFAOYSA-N", "target_uniprot": "Q9HBY8", "target_gene": null, "target_family": null, "num_active_targets": 31, "num_inactive_targets": 1, "active_context": "Known active against: AXL, S6K1, LCK", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-(4-(4-aminoisoxazolo[5,4-d]pyrimidin-3-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea\nSMILES: Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12\nTarget: Q9HBY8, protein\nContext: Known active against: AXL, S6K1, LCK\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1153"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "N3,N5-bis(2-methoxybenzyl)-1H-1,2,4-triazole-3,5-diamine", "compound_smiles": "COc1ccccc1CNc1n[nH]c(NCc2ccccc2OC)n1", "compound_inchikey": "YZIYUVZAQCFARF-UHFFFAOYSA-N", "target_uniprot": "Q9UBT6", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N3,N5-bis(2-methoxybenzyl)-1H-1,2,4-triazole-3,5-diamine\nSMILES: COc1ccccc1CNc1n[nH]c(NCc2ccccc2OC)n1\nTarget: Q9UBT6, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1154"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Axitinib", "compound_smiles": "CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1", "compound_inchikey": "RITAVMQDGBJQJZ-UHFFFAOYSA-N", "target_uniprot": "P42336", "target_gene": "PIK3CA", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Axitinib\nSMILES: CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1\nTarget: PIK3CA (P42336), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1155"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID57262058", "compound_smiles": "COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)C2CC2)c1", "compound_inchikey": "HLYQYMBHYFWTHR-UHFFFAOYSA-N", "target_uniprot": "P53350", "target_gene": "PLK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID57262058\nSMILES: COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)C2CC2)c1\nTarget: PLK1 (P53350), kinase\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1156"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-(2'',3'',4'',6''-Tetra-O-acetyl-b-D-glucopyranosyl)-5-amino-1-(4'-carboxyphenyl)-1H-pyrazole-4-carbonitrile", "compound_smiles": "CC(=O)OC[C@H]1O[C@@H](Nc2c(C#N)cnn2-c2ccc(C(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O", "compound_inchikey": "LQTVGCPGCMMYRC-WKKMNAASSA-N", "target_uniprot": "P47989", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2008, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(2'',3'',4'',6''-Tetra-O-acetyl-b-D-glucopyranosyl)-5-amino-1-(4'-carboxyphenyl)-1H-pyrazole-4-carbonitrile\nSMILES: CC(=O)OC[C@H]1O[C@@H](Nc2c(C#N)cnn2-c2ccc(C(=O)O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O\nTarget: P47989, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1157"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(E)-5-[2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine", "compound_smiles": "COc1ccccc1/C(C)=C/c1coc2nc(N)nc(N)c12", "compound_inchikey": "JXICVPBZQSPDOK-VQHVLOKHSA-N", "target_uniprot": "P00533", "target_gene": "EGFR", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 50 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2009, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (E)-5-[2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine\nSMILES: COc1ccccc1/C(C)=C/c1coc2nc(N)nc(N)c12\nTarget: EGFR (P00533), kinase\nResult: Best measurement: 50 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1158"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24792858", "compound_smiles": "CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1", "compound_inchikey": "RHOIYVBQLFGPEX-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24792858\nSMILES: CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1159"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24823846", "compound_smiles": "CC1CCN(S(=O)(=O)c2ccc3nc(-c4ccccn4)cc(C(=O)NCCN(C)Cc4ccccc4)c3c2)CC1", "compound_inchikey": "RJWIXZYMUAWTFI-UHFFFAOYSA-N", "target_uniprot": "Q9Y2R2", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24823846\nSMILES: CC1CCN(S(=O)(=O)c2ccc3nc(-c4ccccn4)cc(C(=O)NCCN(C)Cc4ccccc4)c3c2)CC1\nTarget: Q9Y2R2, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1160"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-one", "compound_smiles": "COc1ccc(-c2cc3ncnc(O)c3s2)cc1", "compound_inchikey": "YLBLDEDUUJNEOU-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 6-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4(3H)-one\nSMILES: COc1ccc(-c2cc3ncnc(O)c3s2)cc1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1161"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Sunitinib", "compound_smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C", "compound_inchikey": "WINHZLLDWRZWRT-UHFFFAOYSA-N", "target_uniprot": "P0C1S8", "target_gene": "WEE2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Sunitinib\nSMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C\nTarget: WEE2 (P0C1S8), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1162"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-phenyl]-benzenesulfonamide", "compound_smiles": "COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1", "compound_inchikey": "OZYPUQNRUYTZDI-UHFFFAOYSA-N", "target_uniprot": "P28221", "activity_type": "Ki", "activity_value_nm": 251.19, "pchembl_value": 6.6, "publication_year": 1999, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-phenyl]-benzenesulfonamide\nSMILES: COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1\nTarget: P28221, protein\nActivity: Ki = 251.2 nM (pChEMBL 6.60)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1163"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "1-(4-(6,7-dimethoxyquinolin-4-yloxy)-2-methoxyphenyl)-3-(1-(thiazol-2-yl)ethyl)urea", "compound_smiles": "COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1", "compound_inchikey": "SHPFDGWALWEPGS-UHFFFAOYSA-N", "target_uniprot": "Q13163", "activity_type": "Kd", "activity_value_nm": 7.4, "pchembl_value": 8.13, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "MEK5", "target_family": "kinase", "context_text": "Compound: 1-(4-(6,7-dimethoxyquinolin-4-yloxy)-2-methoxyphenyl)-3-(1-(thiazol-2-yl)ethyl)urea\nSMILES: COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1\nTarget: MEK5 (Q13163), kinase\nActivity: Kd = 7.4 nM (pChEMBL 8.13)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1164"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17407883", "compound_smiles": "CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CCCO1", "compound_inchikey": "QFHKMOVDCXYTSH-UHFFFAOYSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17407883\nSMILES: CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CCCO1\nTarget: P42858, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1165"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(R)-N-(3,4-dichlorophenyl)-4-(4-isopropylpiperazine-2-carbonyl)piperazine-1-carboxamide", "compound_smiles": "CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1", "compound_inchikey": "OOGWCCRYNCAIBK-QGZVFWFLSA-N", "target_uniprot": "P41597", "activity_type": "Kd", "activity_value_nm": 3.467, "pchembl_value": 8.46, "publication_year": 2012, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (R)-N-(3,4-dichlorophenyl)-4-(4-isopropylpiperazine-2-carbonyl)piperazine-1-carboxamide\nSMILES: CC(C)N1CCN[C@@H](C(=O)N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1\nTarget: P41597, protein\nActivity: Kd = 3.5 nM (pChEMBL 8.46)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1166"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17433130", "compound_smiles": "Cc1cccc(OCCNC(=O)c2cncc(Br)c2)c1", "compound_inchikey": "BKKRVITVWBFKFM-UHFFFAOYSA-N", "target_uniprot": "B2RXH2", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17433130\nSMILES: Cc1cccc(OCCNC(=O)c2cncc(Br)c2)c1\nTarget: B2RXH2, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1167"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Neratinib", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C", "compound_inchikey": "JWNPDZNEKVCWMY-UHFFFAOYSA-N", "target_uniprot": "Q8WTQ7", "target_gene": "GRK7", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Neratinib\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C\nTarget: GRK7 (Q8WTQ7), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1168"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-(4-Fluorophenyl)(8-methyl-3-(2-phenylthiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone", "compound_smiles": "C[C@@H]1c2nnc(-c3csc(-c4ccccc4)n3)n2CCN1C(=O)c1ccc(F)cc1", "compound_inchikey": "FONDHAXAYFJYSI-CQSZACIVSA-N", "target_uniprot": "P11712", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-(4-Fluorophenyl)(8-methyl-3-(2-phenylthiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone\nSMILES: C[C@@H]1c2nnc(-c3csc(-c4ccccc4)n3)n2CCN1C(=O)c1ccc(F)cc1\nTarget: P11712, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1169"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "SID103904189", "compound_smiles": "OC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1", "compound_inchikey": "FUMCKNCUEAQHCV-UHFFFAOYSA-N", "target_uniprot": "O15530", "activity_type": "Ki", "activity_value_nm": 501.19, "pchembl_value": 6.3, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PDPK1", "target_family": "kinase", "context_text": "Compound: SID103904189\nSMILES: OC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1\nTarget: PDPK1 (O15530), kinase\nActivity: Ki = 501.2 nM (pChEMBL 6.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1170"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Crizotinib", "compound_smiles": "CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", "compound_inchikey": "KTEIFNKAUNYNJU-UHFFFAOYSA-N", "target_uniprot": "Q96L34", "target_gene": "MARK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Crizotinib\nSMILES: CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl\nTarget: MARK4 (Q96L34), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1171"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14722481", "compound_smiles": "CCOC(=O)Cn1nnnc1C(C(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2nc1O", "compound_inchikey": "QMOHXGDBUVALDH-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14722481\nSMILES: CCOC(=O)Cn1nnnc1C(C(C)C)N(Cc1cccs1)Cc1cc2cc(C)ccc2nc1O\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1172"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-Butyl-2-methyl-5-((2-(4-methylpiperazin-1-yl)benzyl)amino)pyridazin-3(2H)-one", "compound_smiles": "CCCCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O", "compound_inchikey": "UXFKGTAATGRBOW-UHFFFAOYSA-N", "target_uniprot": "Q9H8M2", "activity_type": "Ki", "activity_value_nm": 63.1, "pchembl_value": 7.2, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-Butyl-2-methyl-5-((2-(4-methylpiperazin-1-yl)benzyl)amino)pyridazin-3(2H)-one\nSMILES: CCCCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O\nTarget: Q9H8M2, protein\nActivity: Ki = 63.1 nM (pChEMBL 7.20)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1173"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "RABUSERTIB", "compound_smiles": "Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1", "compound_inchikey": "SYYBDNPGDKKJDU-ZDUSSCGKSA-N", "target_uniprot": "O00264", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: RABUSERTIB\nSMILES: Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1\nTarget: O00264, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1174"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "DIPYRIDYL", "compound_smiles": "c1ccc(-c2ccccn2)nc1", "compound_inchikey": "ROFVEXUMMXZLPA-UHFFFAOYSA-N", "target_uniprot": "P53582", "activity_type": "EC50", "activity_value_nm": 320.0, "pchembl_value": 6.5, "publication_year": 2013, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: DIPYRIDYL\nSMILES: c1ccc(-c2ccccn2)nc1\nTarget: P53582, protein\nActivity: EC50 = 320.0 nM (pChEMBL 6.50)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1175"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID847328", "compound_smiles": "O=c1/c(=C\\c2ccc3c(c2)OCO3)sc2n1CCCN=2", "compound_inchikey": "BUSMPEGMXHJTDS-KPKJPENVSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID847328\nSMILES: O=c1/c(=C\\c2ccc3c(c2)OCO3)sc2n1CCCN=2\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1176"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14734519", "compound_smiles": "CN(CCO)c1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]", "compound_inchikey": "LQRYDNVTECZQPF-UHFFFAOYSA-N", "target_uniprot": "Q9Y2R2", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14734519\nSMILES: CN(CCO)c1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]\nTarget: Q9Y2R2, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1177"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26671523", "compound_smiles": "O=C1CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1", "compound_inchikey": "LAWQPMDPTDMMJH-UHFFFAOYSA-N", "target_uniprot": "P53350", "target_gene": "PLK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26671523\nSMILES: O=C1CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C(=O)N1CCc1ccccc1\nTarget: PLK1 (P53350), kinase\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1178"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(R)-8-hydroxyl-3,5-dimethyl-7-(pyridine-3-yl)isochroman-1-one", "compound_smiles": "Cc1cc(-c2cccnc2)c(O)c2c1C[C@@H](C)OC2=O", "compound_inchikey": "QEPGCTVBDNUVFX-SNVBAGLBSA-N", "target_uniprot": "P27338", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (R)-8-hydroxyl-3,5-dimethyl-7-(pyridine-3-yl)isochroman-1-one\nSMILES: Cc1cc(-c2cccnc2)c(O)c2c1C[C@@H](C)OC2=O\nTarget: P27338, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1179"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID861838", "compound_smiles": "CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC(C)c1ccccc1", "compound_inchikey": "YYXJFGVZHAYZCA-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID861838\nSMILES: CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC(C)c1ccccc1\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1180"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID7977584", "compound_smiles": "CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1", "compound_inchikey": "BAAPLUPRPGCAEE-UHFFFAOYSA-N", "target_uniprot": "Q9NR56", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7977584\nSMILES: CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1\nTarget: Q9NR56, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1181"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(S)-N-(5-(2-(1-cyclopropylethyl)-7-(methylsulfonyl)-1-oxoisoindolin-5-yl)-4-methylthiazol-2-yl)acetamide", "compound_smiles": "CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1", "compound_inchikey": "PAQUFWFUOVDUIO-NSHDSACASA-N", "target_uniprot": "P42338", "target_gene": "PIK3CB", "target_family": "kinase", "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Known active against: PIK3C2B, PIK3CG, PIK3CD", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-N-(5-(2-(1-cyclopropylethyl)-7-(methylsulfonyl)-1-oxoisoindolin-5-yl)-4-methylthiazol-2-yl)acetamide\nSMILES: CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1\nTarget: PIK3CB (P42338), kinase\nContext: Known active against: PIK3C2B, PIK3CG, PIK3CD\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1182"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "AZD-5438", "compound_smiles": "Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C", "compound_inchikey": "WJRRGYBTGDJBFX-UHFFFAOYSA-N", "target_uniprot": "P14635", "activity_type": "IC50", "activity_value_nm": 16.0, "pchembl_value": 7.8, "publication_year": 2008, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: AZD-5438\nSMILES: Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C\nTarget: P14635, protein\nActivity: IC50 = 16.0 nM (pChEMBL 7.80)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1183"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine", "compound_smiles": "Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1", "compound_inchikey": "JYDYMWJEZLKIBS-CXMBCZLWSA-N", "target_uniprot": "P07339", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.9", "pchembl_value": 4.882728704344236, "publication_year": 2015, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine\nSMILES: Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1\nTarget: P07339, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.9\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1184"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID24793739", "compound_smiles": "CCc1c(C)sc(N=C(S)Nc2nc(C)cc(C)n2)c1C(=O)OC", "compound_inchikey": "DSEPPZYBGDBBPB-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24793739\nSMILES: CCc1c(C)sc(N=C(S)Nc2nc(C)cc(C)n2)c1C(=O)OC\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1185"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "547757-23-3", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl", "compound_inchikey": "MIDKPVLYXNLFGZ-UHFFFAOYSA-N", "target_uniprot": "Q8IVH8", "target_gene": "MAP4K3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 547757-23-3\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl\nTarget: MAP4K3 (Q8IVH8), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1186"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24834323", "compound_smiles": "CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(O)c(O)c2)c1", "compound_inchikey": "CRTNJAQTUJOJKC-UHFFFAOYSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24834323\nSMILES: CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCc2ccc(O)c(O)c2)c1\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1187"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "AZD-8186", "compound_smiles": "C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12", "compound_inchikey": "LMJFJIDLEAWOQJ-CQSZACIVSA-N", "target_uniprot": "Q02880", "activity_type": "Kd", "activity_value_nm": 936.0, "pchembl_value": 6.03, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: AZD-8186\nSMILES: C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12\nTarget: Q02880, protein\nActivity: Kd = 936.0 nM (pChEMBL 6.03)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1188"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "ZETOMIPZOMIB", "compound_smiles": "COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1", "compound_inchikey": "GHYOCDFICYLMRF-UTIIJYGPSA-N", "target_uniprot": "P40306", "activity_type": "IC50", "activity_value_nm": 0.131, "pchembl_value": 9.88, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: ZETOMIPZOMIB\nSMILES: COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1\nTarget: P40306, protein\nActivity: IC50 = 0.1 nM (pChEMBL 9.88)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1189"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "AMUVATINIB", "compound_smiles": "S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1", "compound_inchikey": "FOFDIMHVKGYHRU-UHFFFAOYSA-N", "target_uniprot": "P16591", "target_gene": "FER", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: AMUVATINIB\nSMILES: S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1\nTarget: FER (P16591), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1190"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "7-(but-2-ynyl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-8-(piperazin-1-yl)-1H-purine-2,6(3H,7H)-dione", "compound_smiles": "CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C", "compound_inchikey": "XTKKBNBCZVXQHF-UHFFFAOYSA-N", "target_uniprot": "Q12884", "activity_type": "IC50", "activity_value_nm": 740.0, "pchembl_value": 6.13, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 7-(but-2-ynyl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-8-(piperazin-1-yl)-1H-purine-2,6(3H,7H)-dione\nSMILES: CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C\nTarget: Q12884, protein\nActivity: IC50 = 740.0 nM (pChEMBL 6.13)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1191"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "ROLIPRAM", "compound_smiles": "COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1", "compound_inchikey": "HJORMJIFDVBMOB-UHFFFAOYSA-N", "target_uniprot": "O15118", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 4, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: ROLIPRAM\nSMILES: COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1\nTarget: O15118, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1192"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "GNF-Pf-2954", "compound_smiles": "CC1=C(CC(=O)c2ccccc2)C(=O)c2ccccc2C1=O", "compound_inchikey": "QKJWXHMJMZXPLX-UHFFFAOYSA-N", "target_uniprot": "Q9HC97", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GNF-Pf-2954\nSMILES: CC1=C(CC(=O)c2ccccc2)C(=O)c2ccccc2C1=O\nTarget: Q9HC97, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1193"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "N-(4-(3-(5-(2-(5-tert-butyloxazol-2-yl)ethyl)thiazol-2-ylamino)piperidine-1-carbonyl)phenyl)acrylamide", "compound_smiles": "C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1", "compound_inchikey": "NXZXWOASWYOLBZ-UHFFFAOYSA-N", "target_uniprot": "P50613", "target_gene": "CDK7", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(4-(3-(5-(2-(5-tert-butyloxazol-2-yl)ethyl)thiazol-2-ylamino)piperidine-1-carbonyl)phenyl)acrylamide\nSMILES: C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1\nTarget: CDK7 (P50613), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1194"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(R)-1'-(3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3H-spiro[benzofuran-2,4'-piperidin]-3-amine Hydrochloride", "compound_smiles": "Cl.N[C@@H]1c2ccccc2OC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2", "compound_inchikey": "KUCHDGPGTYZETK-VZYDHVRKSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Active against 3 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-1'-(3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl)-3H-spiro[benzofuran-2,4'-piperidin]-3-amine Hydrochloride\nSMILES: Cl.N[C@@H]1c2ccccc2OC12CCN(c1cnc3c(N4CCCc5ncccc54)n[nH]c3n1)CC2\nTarget: P10635, protein\nContext: Active against 3 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1195"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "A-674563", "compound_smiles": "Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12", "compound_inchikey": "BPNUQXPIQBZCMR-UHFFFAOYSA-N", "target_uniprot": "Q9H2G2", "target_gene": "SLK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: A-674563\nSMILES: Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12\nTarget: SLK (Q9H2G2), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1196"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID47197062", "compound_smiles": "COc1ccccc1N1C(=O)S/C(=C\\c2ccc(C)s2)C1=O", "compound_inchikey": "CKTIARXUFCVGMF-ZROIWOOFSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID47197062\nSMILES: COc1ccccc1N1C(=O)S/C(=C\\c2ccc(C)s2)C1=O\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1197"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "2'-[(Isobutyl-methyl-amino)-methyl]-4'-oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide", "compound_smiles": "Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)CC(C)C)c1C", "compound_inchikey": "KFYGWINTMGEMTO-UHFFFAOYSA-N", "target_uniprot": "P25101", "activity_type": "Ki", "activity_value_nm": 8.5, "pchembl_value": 8.07, "publication_year": 2003, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2'-[(Isobutyl-methyl-amino)-methyl]-4'-oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dimethyl-isoxazol-5-yl)-amide\nSMILES: Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)CC(C)C)c1C\nTarget: P25101, protein\nActivity: Ki = 8.5 nM (pChEMBL 8.07)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1198"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24803045", "compound_smiles": "COc1ccc(Nc2nnc(C)c(O)n2)c(OC)c1", "compound_inchikey": "JQITULKPBZYIKU-UHFFFAOYSA-N", "target_uniprot": "Q9Y253", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24803045\nSMILES: COc1ccc(Nc2nnc(C)c(O)n2)c(OC)c1\nTarget: Q9Y253, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1199"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Biphenyl-4-carboxylic acid (2-isobutyl-2H-tetrazol-5-ylmethyl)-amide", "compound_smiles": "CC(C)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1", "compound_inchikey": "ZSNHUVQELCJKAP-UHFFFAOYSA-N", "target_uniprot": "Q8NER1", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.2708231089893856, "publication_year": 2008, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Biphenyl-4-carboxylic acid (2-isobutyl-2H-tetrazol-5-ylmethyl)-amide\nSMILES: CC(C)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1\nTarget: Q8NER1, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1200"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(1s,4s)-N1-(3-Chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N4-(2-(trifluoromethyl)pyrimidin-4-yl)cyclohexane-1,4-diamine", "compound_smiles": "FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4nnc(Cl)n4n3)CC2)n1", "compound_inchikey": "ONWCUJRODWUZTD-AOOOYVTPSA-N", "target_uniprot": "Q9UDY8", "activity_type": "IC50", "activity_value_nm": 300.0, "pchembl_value": 6.52, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (1s,4s)-N1-(3-Chloro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N4-(2-(trifluoromethyl)pyrimidin-4-yl)cyclohexane-1,4-diamine\nSMILES: FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4nnc(Cl)n4n3)CC2)n1\nTarget: Q9UDY8, protein\nActivity: IC50 = 300.0 nM (pChEMBL 6.52)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1201"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID49641017", "compound_smiles": "Cc1ccc2c(c1)c1nc3ccccc3nc1n2C", "compound_inchikey": "CMCFXZHCNYNTKD-UHFFFAOYSA-N", "target_uniprot": "Q13148", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID49641017\nSMILES: Cc1ccc2c(c1)c1nc3ccccc3nc1n2C\nTarget: Q13148, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1202"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "N-benzyl-1-isopropyl-6-methoxy-1H-benzo[d]imidazol-4-amine", "compound_smiles": "COc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1", "compound_inchikey": "XNTDNBYHJFCUMA-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-benzyl-1-isopropyl-6-methoxy-1H-benzo[d]imidazol-4-amine\nSMILES: COc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1203"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID121270645", "compound_smiles": "CCC(Sc1nc(O)c2c(n1)CCC2)C(=O)Nc1cccc(OC)c1", "compound_inchikey": "KKJHJZQSTAVARE-UHFFFAOYSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID121270645\nSMILES: CCC(Sc1nc(O)c2c(n1)CCC2)C(=O)Nc1cccc(OC)c1\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1204"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "GO-6976", "compound_smiles": "Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O", "compound_inchikey": "VWVYILCFSYNJHF-UHFFFAOYSA-N", "target_uniprot": "O96013", "activity_type": "Ki", "activity_value_nm": 63.1, "pchembl_value": 7.2, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PAK4", "target_family": "kinase", "context_text": "Compound: GO-6976\nSMILES: Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O\nTarget: PAK4 (O96013), kinase\nActivity: Ki = 63.1 nM (pChEMBL 7.20)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1205"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "6-(1-(3-(1H-indol-6-yl)phenyl)-3-amino-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one", "compound_smiles": "Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O", "compound_inchikey": "ZTKOUSVWVUFWQC-UHFFFAOYSA-N", "target_uniprot": "P45983", "target_gene": "JNK1", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: MAPKAPK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 6-(1-(3-(1H-indol-6-yl)phenyl)-3-amino-1H-pyrazol-4-yl)-3,4-dihydroisoquinolin-1(2H)-one\nSMILES: Nc1nn(-c2cccc(-c3ccc4cc[nH]c4c3)c2)cc1-c1ccc2c(c1)CCNC2=O\nTarget: JNK1 (P45983), kinase\nContext: Known active against: MAPKAPK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1206"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruxolitinib phosphate", "compound_smiles": "N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O", "compound_inchikey": "JFMWPOCYMYGEDM-UHFFFAOYSA-N", "target_uniprot": "Q92918", "target_gene": "HPK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruxolitinib phosphate\nSMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O\nTarget: HPK1 (Q92918), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1207"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4258311", "compound_smiles": "COc1cccc(-c2nc(=S)c3c(n2CCCO)CCCC3)c1", "compound_inchikey": "ATKNXCHQVTYOQC-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4258311\nSMILES: COc1cccc(-c2nc(=S)c3c(n2CCCO)CCCC3)c1\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1208"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(R)-2-(4-(4-fluorophenyl)-2-methylpiperazin-1-yl)-3-methyl-6-(pyrimidin-4-yl)pyrimidin-4(3H)-one", "compound_smiles": "C[C@@H]1CN(c2ccc(F)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C", "compound_inchikey": "JNNSOGDGPPJJGF-CQSZACIVSA-N", "target_uniprot": "P05177", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.368265772210207, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (R)-2-(4-(4-fluorophenyl)-2-methylpiperazin-1-yl)-3-methyl-6-(pyrimidin-4-yl)pyrimidin-4(3H)-one\nSMILES: C[C@@H]1CN(c2ccc(F)cc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C\nTarget: P05177, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1209"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "SID103904275", "compound_smiles": "Cc1cccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)c1", "compound_inchikey": "GWMATETWMAQOFL-UHFFFAOYSA-N", "target_uniprot": "P23443", "activity_type": "Ki", "activity_value_nm": 158.49, "pchembl_value": 6.8, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "S6K1", "target_family": "kinase", "context_text": "Compound: SID103904275\nSMILES: Cc1cccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)c1\nTarget: S6K1 (P23443), kinase\nActivity: Ki = 158.5 nM (pChEMBL 6.80)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1210"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-((2-(4-(trifluoromethyl)benzyl)-2H-indazole-3-carboxamido)methyl)benzoic acid", "compound_smiles": "O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)cc2)cc1", "compound_inchikey": "MLXNRQYLAVQFEJ-UHFFFAOYSA-N", "target_uniprot": "P33261", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-((2-(4-(trifluoromethyl)benzyl)-2H-indazole-3-carboxamido)methyl)benzoic acid\nSMILES: O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccc(C(F)(F)F)cc2)cc1\nTarget: P33261, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1211"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1,10-dihydroxy-6-(2-hydroxy-1-hydroxymethylethylamino)-12-(3,4,5-trihydroxy-6-hydroxymethyltetrahydro-2H-2-pyranyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione", "compound_smiles": "O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NC(CO)CO", "compound_inchikey": "QFBRHUWXSGHGOF-UHFFFAOYSA-N", "target_uniprot": "P17252", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1,10-dihydroxy-6-(2-hydroxy-1-hydroxymethylethylamino)-12-(3,4,5-trihydroxy-6-hydroxymethyltetrahydro-2H-2-pyranyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione\nSMILES: O=C1c2c(c3c4ccc(O)cc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NC(CO)CO\nTarget: P17252, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1212"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID17414302", "compound_smiles": "NC(=Nc1cccc2ccccc12)Nc1nc(O)c2c(n1)CCC2", "compound_inchikey": "LOFHAVLBSWQMMO-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17414302\nSMILES: NC(=Nc1cccc2ccccc12)Nc1nc(O)c2c(n1)CCC2\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1213"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-(2'-methanesulfonyl-biphenyl-4-yl)-acetamide", "compound_smiles": "CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)cc1", "compound_inchikey": "CGOMOGYAVNRLKF-UHFFFAOYSA-N", "target_uniprot": "P00734", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2004, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-(2'-methanesulfonyl-biphenyl-4-yl)-acetamide\nSMILES: CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2ccc3[nH]c(-c4ccc(Cl)s4)nc3c2)cc1\nTarget: P00734, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1214"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "LESTAURTINIB", "compound_smiles": "C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O", "compound_inchikey": "UIARLYUEJFELEN-LROUJFHJSA-N", "target_uniprot": "Q9NYY3", "activity_type": "Kd", "activity_value_nm": 330.0, "pchembl_value": 6.48, "publication_year": 2009, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PLK2", "target_family": "kinase", "context_text": "Compound: LESTAURTINIB\nSMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O\nTarget: PLK2 (Q9NYY3), kinase\nActivity: Kd = 330.0 nM (pChEMBL 6.48)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1215"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905053", "compound_smiles": "O=c1[nH]cc(I)c2nc(-c3cccc(Cl)c3)cn12", "compound_inchikey": "UPPYTUNUGKDPSA-UHFFFAOYSA-N", "target_uniprot": "Q00535", "target_gene": "CDK5", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905053\nSMILES: O=c1[nH]cc(I)c2nc(-c3cccc(Cl)c3)cn12\nTarget: CDK5 (Q00535), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1216"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-Phenyl-6,8-dihydro-7H-pyrazolo[5',1':2,3]pyrimido[5,4-d][1]benzazepin-7-one", "compound_smiles": "O=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2ccccc2N1", "compound_inchikey": "ZTJVEYJKWKUOKL-UHFFFAOYSA-N", "target_uniprot": "P06213", "target_gene": "INSR", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: VEGFR2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-Phenyl-6,8-dihydro-7H-pyrazolo[5',1':2,3]pyrimido[5,4-d][1]benzazepin-7-one\nSMILES: O=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2ccccc2N1\nTarget: INSR (P06213), kinase\nContext: Known active against: VEGFR2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1217"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14730466", "compound_smiles": "Cc1snc2sc(C(=O)c3ccc(Br)cc3)c(N)c12", "compound_inchikey": "IBGCCJPSMROWRG-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14730466\nSMILES: Cc1snc2sc(C(=O)c3ccc(Br)cc3)c(N)c12\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1218"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "SNS-314", "compound_smiles": "O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1", "compound_inchikey": "FAYAUAZLLLJJGH-UHFFFAOYSA-N", "target_uniprot": "O15254", "activity_type": "Kd", "activity_value_nm": 26.0, "pchembl_value": 7.58, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SNS-314\nSMILES: O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1\nTarget: O15254, protein\nActivity: Kd = 26.0 nM (pChEMBL 7.58)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1219"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "ZOTIRACICLIB", "compound_smiles": "CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1", "compound_inchikey": "VXBAJLGYBMTJCY-NSCUHMNNSA-N", "target_uniprot": "O96013", "target_gene": "PAK4", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: ZOTIRACICLIB\nSMILES: CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1\nTarget: PAK4 (O96013), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1220"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "CO-ADD:0136226", "compound_smiles": "Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1", "compound_inchikey": "HYLOSPCJTPLXSF-UHFFFAOYSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: CO-ADD:0136226\nSMILES: Nc1ccc(Nc2ccccc2)c(S(=O)(=O)O)c1\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1221"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "2-{1-[2-(4-chlorophenyl)ethyl]-1H-imidazol-4-yl}-4- [5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]pyridine::US10174003, Example 92::US9896436, Example 92", "compound_smiles": "FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CCc3ccc(Cl)cc3)cn2)c1", "compound_inchikey": "GZXPKAXVXDWSMT-UHFFFAOYSA-N", "target_uniprot": "Q9H3R0", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-{1-[2-(4-chlorophenyl)ethyl]-1H-imidazol-4-yl}-4- [5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]pyridine::US10174003, Example 92::US9896436, Example 92\nSMILES: FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CCc3ccc(Cl)cc3)cn2)c1\nTarget: Q9H3R0, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1222"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "NICOTINE", "compound_smiles": "CN1CCC[C@H]1c1cccnc1", "compound_inchikey": "SNICXCGAKADSCV-JTQLQIEISA-N", "target_uniprot": "P32297", "activity_type": "IC50", "activity_value_nm": 45.0, "pchembl_value": 7.35, "publication_year": 2000, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NICOTINE\nSMILES: CN1CCC[C@H]1c1cccnc1\nTarget: P32297, protein\nActivity: IC50 = 45.0 nM (pChEMBL 7.35)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1223"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "NVPiso", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", "compound_inchikey": "MWKSRKSEWLRPBL-UHFFFAOYSA-N", "target_uniprot": "P0DP23", "activity_type": "Kd", "activity_value_nm": 212.52, "pchembl_value": 6.67, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NVPiso\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12\nTarget: P0DP23, protein\nActivity: Kd = 212.5 nM (pChEMBL 6.67)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1224"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(3-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yloxy)phenyl)propionamide", "compound_smiles": "CCC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1", "compound_inchikey": "KWKLGZKSENJGLM-UHFFFAOYSA-N", "target_uniprot": "Q9UHD2", "target_gene": "TBK1", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: SRC", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(3-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yloxy)phenyl)propionamide\nSMILES: CCC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1\nTarget: TBK1 (Q9UHD2), kinase\nContext: Known active against: SRC\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1225"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Axitinib", "compound_smiles": "CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1", "compound_inchikey": "RITAVMQDGBJQJZ-UHFFFAOYSA-N", "target_uniprot": "P36897", "target_gene": "TGFBR1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Axitinib\nSMILES: CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1\nTarget: TGFBR1 (P36897), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1226"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "XL-019", "compound_smiles": "O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1", "compound_inchikey": "ISOCDPQFIXDIMS-UHFFFAOYSA-N", "target_uniprot": "Q16513", "target_gene": "PKN2", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: XL-019\nSMILES: O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1\nTarget: PKN2 (Q16513), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1227"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "NEOSTIGMINE METHYLSULFATE", "compound_smiles": "CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]", "compound_inchikey": "OSZNNLWOYWAHSS-UHFFFAOYSA-M", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: NEOSTIGMINE METHYLSULFATE\nSMILES: CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.COS(=O)(=O)[O-]\nTarget: P63092, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1228"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "APITOLISIB", "compound_smiles": "Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12", "compound_inchikey": "YOVVNQKCSKSHKT-HNNXBMFYSA-N", "target_uniprot": "Q04759", "target_gene": "PRKCQ", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: APITOLISIB\nSMILES: Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12\nTarget: PRKCQ (Q04759), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1229"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "SCH-900776", "compound_smiles": "Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1", "compound_inchikey": "GMIZZEXBPRLVIV-SECBINFHSA-N", "target_uniprot": "P43686", "activity_type": "Kd", "activity_value_nm": 5.0, "pchembl_value": 8.3, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SCH-900776\nSMILES: Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1\nTarget: P43686, protein\nActivity: Kd = 5.0 nM (pChEMBL 8.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1230"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "CHEMBL1277951::CHEMBL594682::N1-((3R,4R)-4-((6-aminopyridin-2-yl)methyl)pyrrolidin-3-yl)-N2-(4-fluorobenzyl)ethane-1,2-diamine tetrahydrochloride::US9090589, 1::US9212144, 1", "compound_smiles": "Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1", "compound_inchikey": "PUOKPLCASUFBAN-XLIONFOSSA-N", "target_uniprot": "P29475", "activity_type": "Ki", "activity_value_nm": 5.3, "pchembl_value": 8.28, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: CHEMBL1277951::CHEMBL594682::N1-((3R,4R)-4-((6-aminopyridin-2-yl)methyl)pyrrolidin-3-yl)-N2-(4-fluorobenzyl)ethane-1,2-diamine tetrahydrochloride::US9090589, 1::US9212144, 1\nSMILES: Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1\nTarget: P29475, protein\nActivity: Ki = 5.3 nM (pChEMBL 8.28)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1231"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "7-((R)-3-((S)-1-aminoethyl)pyrrolidin-1-yl)-6-chloro-5-cyclopropyl-8-fluoro-2-methyloxazolo[4,5-c]quinolin-4(5H)-one", "compound_smiles": "Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CC[C@@H]([C@H](C)N)C4)c(F)cc3c2o1", "compound_inchikey": "LOCSNCVSEDLFDP-GXSJLCMTSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.8", "pchembl_value": 4.756961951313706, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 7-((R)-3-((S)-1-aminoethyl)pyrrolidin-1-yl)-6-chloro-5-cyclopropyl-8-fluoro-2-methyloxazolo[4,5-c]quinolin-4(5H)-one\nSMILES: Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CC[C@@H]([C@H](C)N)C4)c(F)cc3c2o1\nTarget: P08684, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.8\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1232"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "5-((4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-ylthio)methyl)-3-p-tolyl-1,2,4-oxadiazole", "compound_smiles": "COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1", "compound_inchikey": "KRIKILRRJCIWNB-UHFFFAOYSA-N", "target_uniprot": "Q06520", "activity_type": "IC50", "activity_value_nm": 50.0, "pchembl_value": 7.3, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 5-((4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-ylthio)methyl)-3-p-tolyl-1,2,4-oxadiazole\nSMILES: COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1\nTarget: Q06520, protein\nActivity: IC50 = 50.0 nM (pChEMBL 7.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1233"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "4-(3-(3-benzyl-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl)propanamido)-N-hydroxybenzamide", "compound_smiles": "O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1)Nc1ccc(C(=O)NO)cc1", "compound_inchikey": "DARFUQJSJROALF-UHFFFAOYSA-N", "target_uniprot": "P56524", "target_gene": null, "target_family": null, "num_active_targets": 5, "num_inactive_targets": 1, "active_context": "Active against 5 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(3-(3-benzyl-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl)propanamido)-N-hydroxybenzamide\nSMILES: O=C(CCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1)Nc1ccc(C(=O)NO)cc1\nTarget: P56524, protein\nContext: Active against 5 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1234"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-Diphenylacetylamino-5-guanidino-pentanoic acid 4-hydroxy-benzylamide", "compound_smiles": "N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1", "compound_inchikey": "KUWBXRGRMQZCSS-UHFFFAOYSA-N", "target_uniprot": "Q15761", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.1", "pchembl_value": 4.098455006504028, "publication_year": 2000, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-Diphenylacetylamino-5-guanidino-pentanoic acid 4-hydroxy-benzylamide\nSMILES: N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1\nTarget: Q15761, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.1\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1235"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(R)-(6-((Benzyloxy)methyl)-3,6-dihydropyridin-1(2H)-yl)(3-(4-bromophenyl)-1H-pyrazol-1-yl)methanone", "compound_smiles": "O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1ccc(-c2ccc(Br)cc2)n1", "compound_inchikey": "CTPRQIMWZIJLLW-OAQYLSRUSA-N", "target_uniprot": "Q9BV23", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (R)-(6-((Benzyloxy)methyl)-3,6-dihydropyridin-1(2H)-yl)(3-(4-bromophenyl)-1H-pyrazol-1-yl)methanone\nSMILES: O=C(N1CCC=C[C@@H]1COCc1ccccc1)n1ccc(-c2ccc(Br)cc2)n1\nTarget: Q9BV23, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1236"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Sunitinib", "compound_smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C", "compound_inchikey": "WINHZLLDWRZWRT-UHFFFAOYSA-N", "target_uniprot": "P53778", "target_gene": "p38-gamma", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Sunitinib\nSMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C\nTarget: p38-gamma (P53778), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1237"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "7-(2-Hydroxypropan-2yl)-4-(2-methyl-3-(4-oxoquinazolin-3(4H)-yl))phenyl-9H-carbazole-1-carboxamide", "compound_smiles": "Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O", "compound_inchikey": "TVJRDCQUZMGBAB-UHFFFAOYSA-N", "target_uniprot": "P42681", "activity_type": "IC50", "activity_value_nm": 180.0, "pchembl_value": 6.75, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "TXK", "target_family": "kinase", "context_text": "Compound: 7-(2-Hydroxypropan-2yl)-4-(2-methyl-3-(4-oxoquinazolin-3(4H)-yl))phenyl-9H-carbazole-1-carboxamide\nSMILES: Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O\nTarget: TXK (P42681), kinase\nActivity: IC50 = 180.0 nM (pChEMBL 6.75)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1238"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Tofacitinib", "compound_smiles": "CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12", "compound_inchikey": "UJLAWZDWDVHWOW-UHFFFAOYSA-N", "target_uniprot": "P23443", "target_gene": "S6K1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Tofacitinib\nSMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12\nTarget: S6K1 (P23443), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1239"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID861377", "compound_smiles": "Cc1ccccc1OCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1", "compound_inchikey": "QBMMXPBKICXZMV-UHFFFAOYSA-N", "target_uniprot": "Q99714", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID861377\nSMILES: Cc1ccccc1OCC(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1\nTarget: Q99714, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1240"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "GLUTAMIC ACID", "compound_smiles": "N[C@@H](CCC(=O)O)C(=O)O", "compound_inchikey": "WHUUTDBJXJRKMK-VKHMYHEASA-N", "target_uniprot": "Q9GZX7", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GLUTAMIC ACID\nSMILES: N[C@@H](CCC(=O)O)C(=O)O\nTarget: Q9GZX7, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1241"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-tosyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxamide", "compound_smiles": "Cc1ccc(S(=O)(=O)N2CC(C(N)=O)Oc3ccccc32)cc1", "compound_inchikey": "YUBBAHMLRPLALY-UHFFFAOYSA-N", "target_uniprot": "Q96EB6", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.2", "pchembl_value": 4.221848749616356, "publication_year": 2021, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-tosyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxamide\nSMILES: Cc1ccc(S(=O)(=O)N2CC(C(N)=O)Oc3ccccc32)cc1\nTarget: Q96EB6, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.2\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1242"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID844311", "compound_smiles": "C/C=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C", "compound_inchikey": "ZXTUFZXGGINDRX-ONEGZZNKSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID844311\nSMILES: C/C=C/Cn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1243"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US10562878, Compound cis 121 E1::US10562878, Compound cis 121 E2::US10562878, Compound trans 121 E1::US10562878, Compound trans 121 E2", "compound_smiles": "NC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1O", "compound_inchikey": "DZUCJYWAUHLCOW-CHWSQXEVSA-N", "target_uniprot": "P31645", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US10562878, Compound cis 121 E1::US10562878, Compound cis 121 E2::US10562878, Compound trans 121 E1::US10562878, Compound trans 121 E2\nSMILES: NC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1O\nTarget: P31645, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1244"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "methyl 1-(3-((2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicen-2-yl)ureido)cyclobutane-1-carboxylate", "compound_smiles": "COC(=O)C1(NC(=O)N[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)CCC1", "compound_inchikey": "VRZYWQDMGPXURI-ZIMIRHEFSA-N", "target_uniprot": "Q13162", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: methyl 1-(3-((2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicen-2-yl)ureido)cyclobutane-1-carboxylate\nSMILES: COC(=O)C1(NC(=O)N[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)CCC1\nTarget: Q13162, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1245"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "BI 653048", "compound_smiles": "CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1", "compound_inchikey": "AUIFRJWXYUNPPV-QFIPXVFZSA-N", "target_uniprot": "P28223", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: BI 653048\nSMILES: CCS(=O)(=O)c1cc2cc(C[C@](O)(CC(C)(C)c3ccc(F)cc3C(N)=O)C(F)(F)F)[nH]c2cn1\nTarget: P28223, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1246"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruboxistaurin", "compound_smiles": "CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1", "compound_inchikey": "ZCBUQCWBWNUWSU-UHFFFAOYSA-N", "target_uniprot": "Q15139", "target_gene": "PRKD1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruboxistaurin\nSMILES: CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1\nTarget: PRKD1 (Q15139), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1247"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "5-(2-chlorophenyl)furan-2-carboxylic acid", "compound_smiles": "O=C(O)c1ccc(-c2ccccc2Cl)o1", "compound_inchikey": "PJGGWIHXGHQXMM-UHFFFAOYSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-(2-chlorophenyl)furan-2-carboxylic acid\nSMILES: O=C(O)c1ccc(-c2ccccc2Cl)o1\nTarget: Q99700, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1248"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(4-fluorophenyl)-N-isobutyl-4-(1-(methylsulfonyl)piperidin-4-yloxy)benzenesulfonamide", "compound_smiles": "CC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1", "compound_inchikey": "OEVBZJRMGQUWSV-UHFFFAOYSA-N", "target_uniprot": "Q13133", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(4-fluorophenyl)-N-isobutyl-4-(1-(methylsulfonyl)piperidin-4-yloxy)benzenesulfonamide\nSMILES: CC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1\nTarget: Q13133, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1249"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "PHA-665752", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1CN1CCCC1", "compound_inchikey": "OYONTEXKYJZFHA-UHFFFAOYSA-N", "target_uniprot": "P11309", "target_gene": "PIM1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: PHA-665752\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1CN1CCCC1\nTarget: PIM1 (P11309), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1250"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1-(2-Bromo-phenyl)-3-(7-cyano-3H-benzotriazol-4-yl)-urea", "compound_smiles": "N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2nn[nH]c12", "compound_inchikey": "SEDUMQWZEOMXSO-UHFFFAOYSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-(2-Bromo-phenyl)-3-(7-cyano-3H-benzotriazol-4-yl)-urea\nSMILES: N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2nn[nH]c12\nTarget: Q99700, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1251"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID49673045", "compound_smiles": "O=C(O)c1ccc(-c2ccc(OS(=O)(=O)c3ccccc3F)cc2)cc1", "compound_inchikey": "ZABKSKVXPBTHFF-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49673045\nSMILES: O=C(O)c1ccc(-c2ccc(OS(=O)(=O)c3ccccc3F)cc2)cc1\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1252"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26726802", "compound_smiles": "Cc1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cnn1-c1ccc(Cl)cc1", "compound_inchikey": "ZNQUQWGFIOFWNM-UHFFFAOYSA-N", "target_uniprot": "P11308", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26726802\nSMILES: Cc1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cnn1-c1ccc(Cl)cc1\nTarget: P11308, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1253"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "US9908897, Example 43", "compound_smiles": "Cc1cc(Oc2ccccc2)nc(N2CCC3(CC2)CNCCO3)n1", "compound_inchikey": "NLLQBYDAGGXFCP-UHFFFAOYSA-N", "target_uniprot": "P31645", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US9908897, Example 43\nSMILES: Cc1cc(Oc2ccccc2)nc(N2CCC3(CC2)CNCCO3)n1\nTarget: P31645, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1254"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904414", "compound_smiles": "Fc1ccc(-c2nc3occn3c2-c2ccnc(NC3CCNCC3)n2)cc1", "compound_inchikey": "MGNQNQOSSLCUFP-UHFFFAOYSA-N", "target_uniprot": "P51955", "target_gene": "NEK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904414\nSMILES: Fc1ccc(-c2nc3occn3c2-c2ccnc(NC3CCNCC3)n2)cc1\nTarget: NEK2 (P51955), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1255"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "1-[4-(1-Oxo-2,3-dihydro-1H-isoindol-4-yl)-phenyl]-3-m-tolyl-urea", "compound_smiles": "Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1", "compound_inchikey": "ZAARMHXLYCHRAK-UHFFFAOYSA-N", "target_uniprot": "P17948", "activity_type": "Ki", "activity_value_nm": 3.981, "pchembl_value": 8.4, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "FLT1", "target_family": "kinase", "context_text": "Compound: 1-[4-(1-Oxo-2,3-dihydro-1H-isoindol-4-yl)-phenyl]-3-m-tolyl-urea\nSMILES: Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1\nTarget: FLT1 (P17948), kinase\nActivity: Ki = 4.0 nM (pChEMBL 8.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1256"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(3aR,5R,6R,7R,7aR)-2-(Ethylamino)-7-fluoro-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazol-6-ol", "compound_smiles": "CCNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1", "compound_inchikey": "ICJGJSLPQBWFGV-FMDGEEDCSA-N", "target_uniprot": "P11712", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (3aR,5R,6R,7R,7aR)-2-(Ethylamino)-7-fluoro-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d]thiazol-6-ol\nSMILES: CCNC1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1\nTarget: P11712, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1257"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "DAMINOZIDE", "compound_smiles": "CN(C)NC(=O)CCC(=O)O", "compound_inchikey": "NOQGZXFMHARMLW-UHFFFAOYSA-N", "target_uniprot": "P01574", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: DAMINOZIDE\nSMILES: CN(C)NC(=O)CCC(=O)O\nTarget: P01574, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1258"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905085", "compound_smiles": "Oc1ccc(Nc2ncnc3scc(Cl)c23)cc1", "compound_inchikey": "FFFPNQJGIVIKKA-UHFFFAOYSA-N", "target_uniprot": "Q9NWZ3", "target_gene": "IRAK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905085\nSMILES: Oc1ccc(Nc2ncnc3scc(Cl)c23)cc1\nTarget: IRAK4 (Q9NWZ3), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1259"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "TALNETANT", "compound_smiles": "CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1", "compound_inchikey": "BIAVGWDGIJKWRM-FQEVSTJZSA-N", "target_uniprot": "P25103", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: TALNETANT\nSMILES: CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1\nTarget: P25103, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1260"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17511630", "compound_smiles": "C=CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1", "compound_inchikey": "HQSJIZOFEUJXHR-SFQUDFHCSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17511630\nSMILES: C=CCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1261"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-(3-acetylphenyl)piperidine-1-sulfonamide", "compound_smiles": "CC(=O)c1cccc(NS(=O)(=O)N2CCCCC2)c1", "compound_inchikey": "YXKBCWWBQVEINW-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(3-acetylphenyl)piperidine-1-sulfonamide\nSMILES: CC(=O)c1cccc(NS(=O)(=O)N2CCCCC2)c1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1262"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "MIGLITOL", "compound_smiles": "OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO", "compound_inchikey": "IBAQFPQHRJAVAV-ULAWRXDQSA-N", "target_uniprot": "P10253", "activity_type": "IC50", "activity_value_nm": 350.0, "pchembl_value": 6.46, "publication_year": 2008, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: MIGLITOL\nSMILES: OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO\nTarget: P10253, protein\nActivity: IC50 = 350.0 nM (pChEMBL 6.46)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1263"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "MILRINONE", "compound_smiles": "Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1", "compound_inchikey": "PZRHRDRVRGEVNW-UHFFFAOYSA-N", "target_uniprot": "Q14432", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.931956951307951, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: MILRINONE\nSMILES: Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1\nTarget: Q14432, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1264"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "NA", "compound_smiles": "N/C1=N\\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1", "compound_inchikey": "INHHPEGPWFCJLB-WHLCUDGSSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: NA\nSMILES: N/C1=N\\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1\nTarget: Q12809, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1265"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4247071", "compound_smiles": "O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCCc2ccccc21", "compound_inchikey": "HNQOFOMKBWSKLP-UHFFFAOYSA-N", "target_uniprot": "P63279", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4247071\nSMILES: O=C(CCS(=O)(=O)c1cccc2nonc12)N1CCCc2ccccc21\nTarget: P63279, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1266"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "FLUPHENAZINE", "compound_smiles": "OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1", "compound_inchikey": "PLDUPXSUYLZYBN-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: FLUPHENAZINE\nSMILES: OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1267"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "STAUROSPORINE", "compound_smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4", "compound_inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-N", "target_uniprot": "Q8IVH8", "activity_type": "IC50", "activity_value_nm": 0.0825, "pchembl_value": 10.08, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "MAP4K3", "target_family": "kinase", "context_text": "Compound: STAUROSPORINE\nSMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4\nTarget: MAP4K3 (Q8IVH8), kinase\nActivity: IC50 = 0.1 nM (pChEMBL 10.08)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1268"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26667759", "compound_smiles": "COc1ccccc1CN(Cc1cc2cc(C)ccc2nc1O)Cc1nnnn1Cc1ccco1", "compound_inchikey": "BMDSAZDIDMDPRU-UHFFFAOYSA-N", "target_uniprot": "Q9Y239", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26667759\nSMILES: COc1ccccc1CN(Cc1cc2cc(C)ccc2nc1O)Cc1nnnn1Cc1ccco1\nTarget: Q9Y239, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1269"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Lestaurtinib", "compound_smiles": "CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O", "compound_inchikey": "UIARLYUEJFELEN-UHFFFAOYSA-N", "target_uniprot": "Q9Y6M4", "target_gene": "CSNK1G3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Lestaurtinib\nSMILES: CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O\nTarget: CSNK1G3 (Q9Y6M4), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1270"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "DISULFIRAM", "compound_smiles": "CCN(CC)C(=S)SSC(=S)N(CC)CC", "compound_inchikey": "AUZONCFQVSMFAP-UHFFFAOYSA-N", "target_uniprot": "Q13315", "target_gene": null, "target_family": null, "num_active_targets": 11, "num_inactive_targets": 2, "active_context": "Active against 11 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: DISULFIRAM\nSMILES: CCN(CC)C(=S)SSC(=S)N(CC)CC\nTarget: Q13315, protein\nContext: Active against 11 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1271"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID7977731", "compound_smiles": "CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21", "compound_inchikey": "JVWIAEWOATZGMQ-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7977731\nSMILES: CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1272"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "3-(2-(2,4-dichlorophenoxy)ethoxy)-6-methyl-2-nitropyridine", "compound_smiles": "Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1", "compound_inchikey": "UCNNLUFXUJQOTI-UHFFFAOYSA-N", "target_uniprot": "Q9HBX9", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 3, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-(2-(2,4-dichlorophenoxy)ethoxy)-6-methyl-2-nitropyridine\nSMILES: Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1\nTarget: Q9HBX9, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1273"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14729458", "compound_smiles": "O=C(Nc1ccc(N2CCCC2)cc1)C(Cl)c1ccccc1", "compound_inchikey": "IMVSMUOZFQLCDA-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14729458\nSMILES: O=C(Nc1ccc(N2CCCC2)cc1)C(Cl)c1ccccc1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1274"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID22416907", "compound_smiles": "Cc1ccc(N2C(=O)NC(=O)/C(=C\\C=C\\c3ccco3)C2=O)cc1C", "compound_inchikey": "ZRUZNXPVKAJDBM-FWPHUCDGSA-N", "target_uniprot": "P05186", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22416907\nSMILES: Cc1ccc(N2C(=O)NC(=O)/C(=C\\C=C\\c3ccco3)C2=O)cc1C\nTarget: P05186, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1275"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22403721", "compound_smiles": "Cc1ccccc1C(=O)NCC(=O)NNC(=S)NC(=O)c1ccccc1C", "compound_inchikey": "AMTBDOUZBFTKHM-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22403721\nSMILES: Cc1ccccc1C(=O)NCC(=O)NNC(=S)NC(=O)c1ccccc1C\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1276"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14747010", "compound_smiles": "Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCc3ccc4c(c3)OCO4)cc12", "compound_inchikey": "CUBSTUYZEQYVEV-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14747010\nSMILES: Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCc3ccc4c(c3)OCO4)cc12\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1277"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4'-[1-(6-Methoxy-pyrimidin-4-yl)-8-(3-methyl-pyridin-2-ylmethyl)-2,4-dioxo-1,3,8-triaza-spiro[4.5]dec-3-yl]-biphenyl-4-carbonitrile", "compound_smiles": "COc1cc(N2C(=O)N(c3ccc(-c4ccc(C#N)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1", "compound_inchikey": "CMMVRTXWYOGXHR-UHFFFAOYSA-N", "target_uniprot": "Q9H6Z9", "activity_type": "IC50", "activity_value_nm": 17.0, "pchembl_value": 7.77, "publication_year": 2012, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4'-[1-(6-Methoxy-pyrimidin-4-yl)-8-(3-methyl-pyridin-2-ylmethyl)-2,4-dioxo-1,3,8-triaza-spiro[4.5]dec-3-yl]-biphenyl-4-carbonitrile\nSMILES: COc1cc(N2C(=O)N(c3ccc(-c4ccc(C#N)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1\nTarget: Q9H6Z9, protein\nActivity: IC50 = 17.0 nM (pChEMBL 7.77)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1278"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "4-[5-(2-Cyclohexylamino-pyridin-4-yl)-4-(4-fluoro-phenyl)-oxazol-2-yl]-piperidin-4-ol", "compound_smiles": "OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)o2)CCNCC1", "compound_inchikey": "SAMLUEXYGUANPP-UHFFFAOYSA-N", "target_uniprot": "P08069", "target_gene": "IGF1R", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: JNK1, JNK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-[5-(2-Cyclohexylamino-pyridin-4-yl)-4-(4-fluoro-phenyl)-oxazol-2-yl]-piperidin-4-ol\nSMILES: OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)c3)o2)CCNCC1\nTarget: IGF1R (P08069), kinase\nContext: Known active against: JNK1, JNK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1279"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "4'-Hydroxyphenyl-benzo[d]thiazole", "compound_smiles": "Oc1ccc(-c2nc3ccccc3s2)cc1", "compound_inchikey": "ODMDLCWSMSFWCW-UHFFFAOYSA-N", "target_uniprot": "Q8TCT1", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4'-Hydroxyphenyl-benzo[d]thiazole\nSMILES: Oc1ccc(-c2nc3ccccc3s2)cc1\nTarget: Q8TCT1, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1280"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "937174-76-0", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-UHFFFAOYSA-N", "target_uniprot": "Q8N5S9", "target_gene": "CAMKK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 937174-76-0\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21\nTarget: CAMKK1 (Q8N5S9), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1281"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "STAUROSPORINE", "compound_smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4", "compound_inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-N", "target_uniprot": "Q86SG6", "activity_type": "IC50", "activity_value_nm": 17.5, "pchembl_value": 7.76, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: STAUROSPORINE\nSMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4\nTarget: Q86SG6, protein\nActivity: IC50 = 17.5 nM (pChEMBL 7.76)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1282"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "c[CO-(CH2)2-CO-Nle-D-Phe-Arg-Trp-Lys]-NH2", "compound_smiles": "N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O", "compound_inchikey": "HWDXGLQUFJWIAC-DIWSUELLSA-N", "target_uniprot": "P32245", "activity_type": "IC50", "activity_value_nm": 930.0, "pchembl_value": 6.03, "publication_year": 2008, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: c[CO-(CH2)2-CO-Nle-D-Phe-Arg-Trp-Lys]-NH2\nSMILES: N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCCC(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O\nTarget: P32245, protein\nActivity: IC50 = 930.0 nM (pChEMBL 6.03)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1283"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(2R,3S)-3-Amino-3-(6-(tert-butyl)imidazo[1,2-a]pyridin-2-yl)-2-methylpropanamide", "compound_smiles": "C[C@@H](C(N)=O)[C@H](N)c1cn2cc(C(C)(C)C)ccc2n1", "compound_inchikey": "MHVVQGCDRSPVRZ-RNCFNFMXSA-N", "target_uniprot": "Q9Y5Y9", "activity_type": "IC50", "activity_value_nm": 45.0, "pchembl_value": 7.35, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (2R,3S)-3-Amino-3-(6-(tert-butyl)imidazo[1,2-a]pyridin-2-yl)-2-methylpropanamide\nSMILES: C[C@@H](C(N)=O)[C@H](N)c1cn2cc(C(C)(C)C)ccc2n1\nTarget: Q9Y5Y9, protein\nActivity: IC50 = 45.0 nM (pChEMBL 7.35)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1284"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Neratinib", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C", "compound_inchikey": "JWNPDZNEKVCWMY-UHFFFAOYSA-N", "target_uniprot": "P54753", "target_gene": "EPHB3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Neratinib\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C\nTarget: EPHB3 (P54753), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1285"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(R)-3-{N-butyl-N-[1-(2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)ethyl]-2-aminobenzo[d]oxazol-5-yl}-1,1-dimethylurea", "compound_smiles": "CCCCN(c1nc2cc(NC(=O)N(C)C)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1", "compound_inchikey": "FTMPMNFUCSDIJH-LJQANCHMSA-N", "target_uniprot": "Q99788", "activity_type": "IC50", "activity_value_nm": 32.0, "pchembl_value": 7.5, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (R)-3-{N-butyl-N-[1-(2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)ethyl]-2-aminobenzo[d]oxazol-5-yl}-1,1-dimethylurea\nSMILES: CCCCN(c1nc2cc(NC(=O)N(C)C)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1\nTarget: Q99788, protein\nActivity: IC50 = 32.0 nM (pChEMBL 7.50)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1286"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "547757-23-3", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl", "compound_inchikey": "MIDKPVLYXNLFGZ-UHFFFAOYSA-N", "target_uniprot": "P31749", "target_gene": "AKT1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 547757-23-3\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl\nTarget: AKT1 (P31749), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1287"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "5H-dibenzo[b,e][1,4]diazepin-11(10H)-one", "compound_smiles": "O=C1Nc2ccccc2Nc2ccccc21", "compound_inchikey": "KVVFXAAMMFTLGN-UHFFFAOYSA-N", "target_uniprot": "P08069", "target_gene": "IGF1R", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5H-dibenzo[b,e][1,4]diazepin-11(10H)-one\nSMILES: O=C1Nc2ccccc2Nc2ccccc21\nTarget: IGF1R (P08069), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1288"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14745518", "compound_smiles": "Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]", "compound_inchikey": "HCCQCKXHCWBSHF-VULFUBBASA-N", "target_uniprot": "Q9Y2R2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14745518\nSMILES: Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]\nTarget: Q9Y2R2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1289"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "1-[3-(4-Carbamimidoyl-benzyl)-1-methyl-2-oxo-1,2-dihydro-quinoxalin-6-yl]-cyclopropanecarboxylic acid ethyl ester", "compound_smiles": "CCOC(=O)C1(c2ccc3c(c2)nc(Cc2ccc(C(=N)N)cc2)c(=O)n3C)CC1", "compound_inchikey": "FCCJGNOUIYGKAC-UHFFFAOYSA-N", "target_uniprot": "P00747", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.2", "pchembl_value": 4.160575454631372, "publication_year": 2003, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-[3-(4-Carbamimidoyl-benzyl)-1-methyl-2-oxo-1,2-dihydro-quinoxalin-6-yl]-cyclopropanecarboxylic acid ethyl ester\nSMILES: CCOC(=O)C1(c2ccc3c(c2)nc(Cc2ccc(C(=N)N)cc2)c(=O)n3C)CC1\nTarget: P00747, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.2\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1290"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(2E)-3-(3-Chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one", "compound_smiles": "O=C(/C=C/c1cccc(Cl)c1)c1ccc[nH]1", "compound_inchikey": "YAKJTWICTNXZIR-VOTSOKGWSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.853871964321762, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (2E)-3-(3-Chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one\nSMILES: O=C(/C=C/c1cccc(Cl)c1)c1ccc[nH]1\nTarget: P10635, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1291"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(S)-WILLARDIINE", "compound_smiles": "N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O", "compound_inchikey": "FACUYWPMDKTVFU-BYPYZUCNSA-N", "target_uniprot": "P42261", "activity_type": "Ki", "activity_value_nm": 386.0, "pchembl_value": 6.41, "publication_year": 1997, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-WILLARDIINE\nSMILES: N[C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)O\nTarget: P42261, protein\nActivity: Ki = 386.0 nM (pChEMBL 6.41)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1292"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49819534", "compound_smiles": "CCN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCCCC1", "compound_inchikey": "KRAWWKFXPVLWGH-UHFFFAOYSA-N", "target_uniprot": "Q9NUW8", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49819534\nSMILES: CCN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])C1CCCCC1\nTarget: Q9NUW8, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1293"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26662548", "compound_smiles": "COc1ccc(C(=O)CSc2nc3ccc[nH]c-3n2)cc1OC", "compound_inchikey": "MSADXYKGXYRMOT-UHFFFAOYSA-N", "target_uniprot": "Q8IUX4", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26662548\nSMILES: COc1ccc(C(=O)CSc2nc3ccc[nH]c-3n2)cc1OC\nTarget: Q8IUX4, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1294"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24811953", "compound_smiles": "CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3", "compound_inchikey": "QIVRZZGEAKERIW-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24811953\nSMILES: CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCC(=O)NCCc1ccc(OC)c(OC)c1)OCO3\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1295"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "FOSTAMATINIB", "compound_smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC", "compound_inchikey": "GKDRMWXFWHEQQT-UHFFFAOYSA-N", "target_uniprot": "P36896", "target_gene": "ACVR1B", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: FOSTAMATINIB\nSMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC\nTarget: ACVR1B (P36896), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1296"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "N-(4-(Dimethylcarbamoyl)phenyl)-2,4-dihydroxy-N-(4-hydroxybenzyl)benzamide", "compound_smiles": "CN(C)C(=O)c1ccc(N(Cc2ccc(O)cc2)C(=O)c2ccc(O)cc2O)cc1", "compound_inchikey": "TYTXGPAMIGYEGN-UHFFFAOYSA-N", "target_uniprot": "Q16654", "activity_type": "IC50", "activity_value_nm": 34.0, "pchembl_value": 7.47, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-(4-(Dimethylcarbamoyl)phenyl)-2,4-dihydroxy-N-(4-hydroxybenzyl)benzamide\nSMILES: CN(C)C(=O)c1ccc(N(Cc2ccc(O)cc2)C(=O)c2ccc(O)cc2O)cc1\nTarget: Q16654, protein\nActivity: IC50 = 34.0 nM (pChEMBL 7.47)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1297"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "4-Cyano-1H-imidazole-2-carboxylic Acid{2-Cyclohex-1-enyl-4-[1-(2-dimethylamino-acetyl)-piperidin-4-yl]-phenyl}-amide", "compound_smiles": "CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1", "compound_inchikey": "GUBJNPWVIUFSTR-UHFFFAOYSA-N", "target_uniprot": "P49674", "target_gene": "CSNK1E", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 5.0, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-Cyano-1H-imidazole-2-carboxylic Acid{2-Cyclohex-1-enyl-4-[1-(2-dimethylamino-acetyl)-piperidin-4-yl]-phenyl}-amide\nSMILES: CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1\nTarget: CSNK1E (P49674), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1298"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17407079", "compound_smiles": "CCNC(S)=NNC(=O)c1cc(-c2ccc(OCC)cc2)nc2ccccc12", "compound_inchikey": "OUMOCZYTTNFGNH-UHFFFAOYSA-N", "target_uniprot": "P01215", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17407079\nSMILES: CCNC(S)=NNC(=O)c1cc(-c2ccc(OCC)cc2)nc2ccccc12\nTarget: P01215, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1299"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14737827", "compound_smiles": "CN1CCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCC2)C1=O", "compound_inchikey": "ULYSKSKJXOTZMX-UHFFFAOYSA-N", "target_uniprot": "P69723", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14737827\nSMILES: CN1CCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCC2)C1=O\nTarget: P69723, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1300"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(+/-)-4-ethyl-3,6-dimethylchroman-3-amine", "compound_smiles": "CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N", "compound_inchikey": "DUGAXFUVLZBESY-WCQYABFASA-N", "target_uniprot": "P21917", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (+/-)-4-ethyl-3,6-dimethylchroman-3-amine\nSMILES: CC[C@H]1c2cc(C)ccc2OC[C@@]1(C)N\nTarget: P21917, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1301"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID22408970", "compound_smiles": "O=c1c2ccccc2nnn1CSc1ccccc1F", "compound_inchikey": "VVFGFLFZBRPQFD-UHFFFAOYSA-N", "target_uniprot": "Q9Y253", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22408970\nSMILES: O=c1c2ccccc2nnn1CSc1ccccc1F\nTarget: Q9Y253, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1302"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "US10463675, Example 5::US10980815, Ex. No. 5::US11197867, Example 5::US9663526, Example 5", "compound_smiles": "CCNC(=O)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cn[nH]c3)n1)C2", "compound_inchikey": "RSTDYANUDZASGW-BETUJISGSA-N", "target_uniprot": "P23458", "activity_type": "IC50", "activity_value_nm": 41.0, "pchembl_value": 7.39, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "JAK1", "target_family": "kinase", "context_text": "Compound: US10463675, Example 5::US10980815, Ex. No. 5::US11197867, Example 5::US9663526, Example 5\nSMILES: CCNC(=O)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cn[nH]c3)n1)C2\nTarget: JAK1 (P23458), kinase\nActivity: IC50 = 41.0 nM (pChEMBL 7.39)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1303"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID49668404", "compound_smiles": "C=CCn1c(S)nnc1OCc1ccccc1", "compound_inchikey": "HQHVIDWGWBKEJO-UHFFFAOYSA-N", "target_uniprot": "Q13148", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49668404\nSMILES: C=CCn1c(S)nnc1OCc1ccccc1\nTarget: Q13148, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1304"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24782856", "compound_smiles": "Oc1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1", "compound_inchikey": "PRKUXXGENAEQDX-UHFFFAOYSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24782856\nSMILES: Oc1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1305"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4263449", "compound_smiles": "COc1ccc(C(=O)n2nnc3ccccc32)cc1Br", "compound_inchikey": "XLPOTRXTNFLNRD-UHFFFAOYSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4263449\nSMILES: COc1ccc(C(=O)n2nnc3ccccc32)cc1Br\nTarget: P42858, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1306"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "547757-23-3", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl", "compound_inchikey": "MIDKPVLYXNLFGZ-UHFFFAOYSA-N", "target_uniprot": "P21860", "target_gene": "ERBB3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 547757-23-3\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl\nTarget: ERBB3 (P21860), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1307"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904410", "compound_smiles": "CC(Nc1nccc(-c2c(-c3ccc(F)cc3)nc3occn23)n1)c1ccccc1", "compound_inchikey": "XBAIEEJJCJHBDL-UHFFFAOYSA-N", "target_uniprot": "Q8TDC3", "target_gene": "BRSK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904410\nSMILES: CC(Nc1nccc(-c2c(-c3ccc(F)cc3)nc3occn23)n1)c1ccccc1\nTarget: BRSK1 (Q8TDC3), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1308"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-(5-(Naphthalen-1-yl)-1,3,4-oxadiazol-2-ylthio)but-2-ynylThiophene-2-carboxylate", "compound_smiles": "O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1", "compound_inchikey": "KBXPMIOIACOIOC-UHFFFAOYSA-N", "target_uniprot": "O95149", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 3, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(5-(Naphthalen-1-yl)-1,3,4-oxadiazol-2-ylthio)but-2-ynylThiophene-2-carboxylate\nSMILES: O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1\nTarget: O95149, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1309"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Crizotinib", "compound_smiles": "CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", "compound_inchikey": "KTEIFNKAUNYNJU-UHFFFAOYSA-N", "target_uniprot": "P53778", "target_gene": "p38-gamma", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Crizotinib\nSMILES: CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl\nTarget: p38-gamma (P53778), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1310"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "1-(Amino{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}methylene)-3-(benzyl)urea Dihydrotrifluoroacetate", "compound_smiles": "N/C(=N\\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F", "compound_inchikey": "JQNCPAZRLLSTTQ-UHFFFAOYSA-N", "target_uniprot": "P20309", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(Amino{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}methylene)-3-(benzyl)urea Dihydrotrifluoroacetate\nSMILES: N/C(=N\\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F\nTarget: P20309, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1311"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24791593", "compound_smiles": "Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N/Nc1ccccc1", "compound_inchikey": "WRTZDHZSJUDFQQ-FRKPEAEDSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24791593\nSMILES: Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C/C=N/Nc1ccccc1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1312"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US11547697, Compound 80::US9682141, 80", "compound_smiles": "Cn1c(N2CCOCC2)nc2cc(-c3ccc4oc(N)nc4c3)ccc2c1=O", "compound_inchikey": "RNJXLKIYNBHYRE-UHFFFAOYSA-N", "target_uniprot": "O00329", "target_gene": "PIK3CD", "target_family": "kinase", "num_assays": 3, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US11547697, Compound 80::US9682141, 80\nSMILES: Cn1c(N2CCOCC2)nc2cc(-c3ccc4oc(N)nc4c3)ccc2c1=O\nTarget: PIK3CD (O00329), kinase\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 3 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1313"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID849276", "compound_smiles": "O=C(NC1=NCCS1)c1cccs1", "compound_inchikey": "OUGRZEREDSEDGA-UHFFFAOYSA-N", "target_uniprot": "Q9Y253", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID849276\nSMILES: O=C(NC1=NCCS1)c1cccs1\nTarget: Q9Y253, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1314"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(S)-3-((4-(4-Cyano-2-methylphenyl)piperazin-1-yl)sulfonyl)-N-hydroxythiazolidine-4-carboxamide", "compound_smiles": "Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N2CSC[C@@H]2C(=O)NO)CC1", "compound_inchikey": "UGVOWFLXYXPRQV-OAHLLOKOSA-N", "target_uniprot": "O14672", "activity_type": "IC50", "activity_value_nm": 40.0, "pchembl_value": 7.4, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-3-((4-(4-Cyano-2-methylphenyl)piperazin-1-yl)sulfonyl)-N-hydroxythiazolidine-4-carboxamide\nSMILES: Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N2CSC[C@@H]2C(=O)NO)CC1\nTarget: O14672, protein\nActivity: IC50 = 40.0 nM (pChEMBL 7.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1315"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "4-[1-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid", "compound_smiles": "C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C", "compound_inchikey": "ARSPFAPDBRQSDD-UHFFFAOYSA-N", "target_uniprot": "P10276", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-[1-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid\nSMILES: C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C\nTarget: P10276, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1316"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "INDAPAMIDE", "compound_smiles": "CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1", "compound_inchikey": "NDDAHWYSQHTHNT-UHFFFAOYSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: INDAPAMIDE\nSMILES: CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1317"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "Methyl4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyl)amino]-1-methylpiperidinylhexanoate", "compound_smiles": "COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1", "compound_inchikey": "RNXYMZNGMNWKMC-UHFFFAOYSA-N", "target_uniprot": "P35462", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Methyl4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonyl)amino]-1-methylpiperidinylhexanoate\nSMILES: COC(=O)CCCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1\nTarget: P35462, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1318"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "3-Chloro-N,N-dimethyl-4-(2-(1-methyl-1H-pyrazol-4-yl)-1Hpyrrolo[3,2-c]pyridin-6-ylamino)benzamide", "compound_smiles": "CN(C)C(=O)c1ccc(Nc2cc3[nH]c(-c4cnn(C)c4)cc3cn2)c(Cl)c1", "compound_inchikey": "STYHVKGHURWWNT-UHFFFAOYSA-N", "target_uniprot": "P33981", "activity_type": "IC50", "activity_value_nm": 15.0, "pchembl_value": 7.82, "publication_year": 2013, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "TTK", "target_family": "kinase", "context_text": "Compound: 3-Chloro-N,N-dimethyl-4-(2-(1-methyl-1H-pyrazol-4-yl)-1Hpyrrolo[3,2-c]pyridin-6-ylamino)benzamide\nSMILES: CN(C)C(=O)c1ccc(Nc2cc3[nH]c(-c4cnn(C)c4)cc3cn2)c(Cl)c1\nTarget: TTK (P33981), kinase\nActivity: IC50 = 15.0 nM (pChEMBL 7.82)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1319"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "841290-81-1", "compound_smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1", "compound_inchikey": "UXDRJPYSTZHIOE-UHFFFAOYSA-N", "target_uniprot": "O95382", "target_gene": "ASK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 841290-81-1\nSMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1\nTarget: ASK2 (O95382), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1320"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "3-(4-(1H-Pyrazol-4-yl)phenyl)-1-(2-hydroxyethyl)-1-(3-methoxybenzyl)urea", "compound_smiles": "COc1cccc(CN(CCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1", "compound_inchikey": "NGOKTEXAUPRBFP-UHFFFAOYSA-N", "target_uniprot": "P05177", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2013, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(4-(1H-Pyrazol-4-yl)phenyl)-1-(2-hydroxyethyl)-1-(3-methoxybenzyl)urea\nSMILES: COc1cccc(CN(CCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1\nTarget: P05177, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1321"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(3-(5-Methyl-2-(3-(4-methylpiperazin-1-yl)-5-(methylsulfonyl)-phenylamino)pyrimidin-4-ylamino)phenyl)methanol", "compound_smiles": "Cc1cnc(Nc2cc(N3CCN(C)CC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1", "compound_inchikey": "WKJVLTJTBZVAKC-UHFFFAOYSA-N", "target_uniprot": "P52333", "target_gene": "JAK3", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: JAK1, JAK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (3-(5-Methyl-2-(3-(4-methylpiperazin-1-yl)-5-(methylsulfonyl)-phenylamino)pyrimidin-4-ylamino)phenyl)methanol\nSMILES: Cc1cnc(Nc2cc(N3CCN(C)CC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1\nTarget: JAK3 (P52333), kinase\nContext: Known active against: JAK1, JAK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1322"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(1R,2S,3R,5R)-3-(2-(2-cyclopropoxypyridin-4-ylamino)-5-(quinolin-2-yl)pyrimidin-4-ylamino)-5-(hydroxymethyl)cyclopentane-1,2-diol", "compound_smiles": "OC[C@H]1C[C@@H](Nc2nc(Nc3ccnc(OC4CC4)c3)ncc2-c2ccc3ccccc3n2)[C@H](O)[C@@H]1O", "compound_inchikey": "UIGJXMQBTZRJST-MJKPMQHNSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2015, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (1R,2S,3R,5R)-3-(2-(2-cyclopropoxypyridin-4-ylamino)-5-(quinolin-2-yl)pyrimidin-4-ylamino)-5-(hydroxymethyl)cyclopentane-1,2-diol\nSMILES: OC[C@H]1C[C@@H](Nc2nc(Nc3ccnc(OC4CC4)c3)ncc2-c2ccc3ccccc3n2)[C@H](O)[C@@H]1O\nTarget: P08684, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1323"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "8-(2-oxopropoxy)-3-p-tolyl-2H-chromen-2-one", "compound_smiles": "CC(=O)COc1cccc2cc(-c3ccc(C)cc3)c(=O)oc12", "compound_inchikey": "FTEWBMZFUKFKEC-UHFFFAOYSA-N", "target_uniprot": "P30542", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 8-(2-oxopropoxy)-3-p-tolyl-2H-chromen-2-one\nSMILES: CC(=O)COc1cccc2cc(-c3ccc(C)cc3)c(=O)oc12\nTarget: P30542, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1324"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "3-(3-chlorophenoxy)-10-(2-methylpyridin-4-yl)-5,6-dihydrobenzo[f][1,2,4]triazolo[4,3-d][1,4]oxazepine", "compound_smiles": "Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(Cl)c4)n2CCO3)ccn1", "compound_inchikey": "YVTPUKBAWIKEMR-UHFFFAOYSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-(3-chlorophenoxy)-10-(2-methylpyridin-4-yl)-5,6-dihydrobenzo[f][1,2,4]triazolo[4,3-d][1,4]oxazepine\nSMILES: Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(Cl)c4)n2CCO3)ccn1\nTarget: P08684, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1325"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "T_10430", "compound_smiles": "CCCCC(=O)N1CC2(C1)CN(c1ccccc1-c1nnn[nH]1)C2", "compound_inchikey": "RIEBAXQZOMUWKX-UHFFFAOYSA-N", "target_uniprot": "Q9NPC1", "activity_type": "EC50", "activity_value_nm": 19.0, "pchembl_value": 7.72, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: T_10430\nSMILES: CCCCC(=O)N1CC2(C1)CN(c1ccccc1-c1nnn[nH]1)C2\nTarget: Q9NPC1, protein\nActivity: EC50 = 19.0 nM (pChEMBL 7.72)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1326"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID56317316", "compound_smiles": "NC(=O)C1CCN(C(=O)c2cc3c(s2)CCCC3)CC1", "compound_inchikey": "NSVQGQOYPMJXTI-UHFFFAOYSA-N", "target_uniprot": "P51843", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 68 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.2", "pchembl_value": 4.1702589359191675, "publication_year": 2013, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID56317316\nSMILES: NC(=O)C1CCN(C(=O)c2cc3c(s2)CCCC3)CC1\nTarget: P51843, protein\nResult: Best measurement: 68 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.2\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1327"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-methylcarbamoyl-ethyl]-2-methyl-succinamide", "compound_smiles": "CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)CC(=O)NO", "compound_inchikey": "SNQRPCRWYVZYNW-YGRLFVJLSA-N", "target_uniprot": "P08254", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-methylcarbamoyl-ethyl]-2-methyl-succinamide\nSMILES: CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)CC(=O)NO\nTarget: P08254, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1328"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(1R,2S)-2-isobutoxy-7-oxa-5-aza-bicyclo[3.2.1]octan-6-one", "compound_smiles": "CC(C)CO[C@H]1CCN2C[C@H]1OC2=O", "compound_inchikey": "YOGVFFRGTMXMRZ-DTWKUNHWSA-N", "target_uniprot": "P07858", "activity_type": "IC50", "activity_value_nm": 8.0, "pchembl_value": 8.1, "publication_year": 2007, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (1R,2S)-2-isobutoxy-7-oxa-5-aza-bicyclo[3.2.1]octan-6-one\nSMILES: CC(C)CO[C@H]1CCN2C[C@H]1OC2=O\nTarget: P07858, protein\nActivity: IC50 = 8.0 nM (pChEMBL 8.10)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1329"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID125317301", "compound_smiles": "CC(Cn1nnc2ccccc21)C(=O)O", "compound_inchikey": "DQDZZJOQSXHOES-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID125317301\nSMILES: CC(Cn1nnc2ccccc21)C(=O)O\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1330"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "VINBLASTINE SULFATE", "compound_smiles": "CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O", "compound_inchikey": "KDQAABAKXDWYSZ-PNYVAJAMSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: VINBLASTINE SULFATE\nSMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1331"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(S)-N-(1-cyclopropylpiperidin-4-yl)-4-(4-((3-hydroxyquinuclidin-3-yl)ethynyl)phenoxy)benzamide", "compound_smiles": "O=C(NC1CCN(C2CC2)CC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1", "compound_inchikey": "BVTIVQKMMMOOTF-PMERELPUSA-N", "target_uniprot": "P39900", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-N-(1-cyclopropylpiperidin-4-yl)-4-(4-((3-hydroxyquinuclidin-3-yl)ethynyl)phenoxy)benzamide\nSMILES: O=C(NC1CCN(C2CC2)CC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1\nTarget: P39900, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1332"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "2-(Oxalyl-amino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid", "compound_smiles": "O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCCC2", "compound_inchikey": "ISZAWTJNJSOJQB-UHFFFAOYSA-N", "target_uniprot": "P18031", "activity_type": "Ki", "activity_value_nm": 1000.0, "pchembl_value": 6.0, "publication_year": 2006, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2-(Oxalyl-amino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid\nSMILES: O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCCC2\nTarget: P18031, protein\nActivity: Ki = 1000.0 nM (pChEMBL 6.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1333"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "N-(2-(8-Methoxynaphtho[2,1-b]furan-2-yl)ethyl)cyclopropanecarboxamide", "compound_smiles": "COc1ccc2ccc3oc(CCNC(=O)C4CC4)cc3c2c1", "compound_inchikey": "VKYUOILGTCMHLV-UHFFFAOYSA-N", "target_uniprot": "P48039", "activity_type": "Ki", "activity_value_nm": 73.0, "pchembl_value": 7.14, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-(2-(8-Methoxynaphtho[2,1-b]furan-2-yl)ethyl)cyclopropanecarboxamide\nSMILES: COc1ccc2ccc3oc(CCNC(=O)C4CC4)cc3c2c1\nTarget: P48039, protein\nActivity: Ki = 73.0 nM (pChEMBL 7.14)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1334"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "937174-76-0", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-UHFFFAOYSA-N", "target_uniprot": "P08922", "target_gene": "ROS1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 937174-76-0\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21\nTarget: ROS1 (P08922), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1335"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-Methyl-1-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1Hbenzimidazol-2-amine", "compound_smiles": "CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1", "compound_inchikey": "KEBPTIFOURCVEJ-CQSZACIVSA-N", "target_uniprot": "P11712", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Known active against: PIK3CA, MTOR", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-Methyl-1-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonyl)cyclopropyl]pyrimidin-2-yl}-1Hbenzimidazol-2-amine\nSMILES: CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1\nTarget: P11712, protein\nContext: Known active against: PIK3CA, MTOR\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1336"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "THIRAM", "compound_smiles": "CN(C)C(=S)SSC(=S)N(C)C", "compound_inchikey": "KUAZQDVKQLNFPE-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_active_targets": 9, "num_inactive_targets": 3, "active_context": "Known active against: JAK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: THIRAM\nSMILES: CN(C)C(=S)SSC(=S)N(C)C\nTarget: P41145, protein\nContext: Known active against: JAK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1337"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID22414952", "compound_smiles": "O=C(O)C1CCCCC1C(=O)Nc1ccc(F)c(F)c1", "compound_inchikey": "DEHFBAZNHKQZPN-UHFFFAOYSA-N", "target_uniprot": "O15118", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22414952\nSMILES: O=C(O)C1CCCCC1C(=O)Nc1ccc(F)c(F)c1\nTarget: O15118, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1338"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1-(2-chloro-3'-fluoro-5-methoxy-4-biphenylyl)-N-2-pyrimidinyl-6-phthalazinesulfonamide::US9776995, Example 113", "compound_smiles": "COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nncc2cc(S(=O)(=O)Nc3ncccn3)ccc12", "compound_inchikey": "SIYUTMCGYADTBT-UHFFFAOYSA-N", "target_uniprot": "Q14524", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-(2-chloro-3'-fluoro-5-methoxy-4-biphenylyl)-N-2-pyrimidinyl-6-phthalazinesulfonamide::US9776995, Example 113\nSMILES: COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nncc2cc(S(=O)(=O)Nc3ncccn3)ccc12\nTarget: Q14524, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1339"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(3,5-dibromo-4-methyl-phenyl)carbamoylsulfamic acid", "compound_smiles": "Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br", "compound_inchikey": "XBWKZLBEUSPLFY-UHFFFAOYSA-N", "target_uniprot": "P10586", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (3,5-dibromo-4-methyl-phenyl)carbamoylsulfamic acid\nSMILES: Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br\nTarget: P10586, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1340"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID49642029", "compound_smiles": "CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1", "compound_inchikey": "VZCMJXMQPOJJKU-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49642029\nSMILES: CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1341"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26730528", "compound_smiles": "CNC(=S)N/N=C/c1c(C(=O)OC)cnn1-c1ccc(F)cc1F", "compound_inchikey": "CZWSVMYPLKKOOE-CNHKJKLMSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26730528\nSMILES: CNC(=S)N/N=C/c1c(C(=O)OC)cnn1-c1ccc(F)cc1F\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1342"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Crizotinib", "compound_smiles": "CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", "compound_inchikey": "KTEIFNKAUNYNJU-UHFFFAOYSA-N", "target_uniprot": "P42338", "target_gene": "PIK3CB", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Crizotinib\nSMILES: CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl\nTarget: PIK3CB (P42338), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1343"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US10669240, Compound 1296", "compound_smiles": "O=C(NC1CCN(CCF)CC1)c1n[nH]c2ccc(-c3cncc(Cl)c3)cc12", "compound_inchikey": "KMAZCBWHEKNTTG-UHFFFAOYSA-N", "target_uniprot": "P04628", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US10669240, Compound 1296\nSMILES: O=C(NC1CCN(CCF)CC1)c1n[nH]c2ccc(-c3cncc(Cl)c3)cc12\nTarget: P04628, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1344"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID103905288", "compound_smiles": "Cc1c(Cl)c(N2CCC(CN)C2)nc2[nH]cc(C(=O)O)c(=O)c12", "compound_inchikey": "ZMEIPDPKFPZUIJ-UHFFFAOYSA-N", "target_uniprot": "Q13131", "target_gene": "AMPK-alpha1", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: PIM1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103905288\nSMILES: Cc1c(Cl)c(N2CCC(CN)C2)nc2[nH]cc(C(=O)O)c(=O)c12\nTarget: AMPK-alpha1 (Q13131), kinase\nContext: Known active against: PIM1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1345"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID850986", "compound_smiles": "CC1Oc2ccccc2N(Cc2ccccc2Cl)C1=O", "compound_inchikey": "XESORBQACFGSND-UHFFFAOYSA-N", "target_uniprot": "Q9NR56", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID850986\nSMILES: CC1Oc2ccccc2N(Cc2ccccc2Cl)C1=O\nTarget: Q9NR56, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1346"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-(8-((2-chloro-6-cyclopropyl-2',4'-difluoro-[1,1'-biphenyl]-4-yl)methyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)benzoic acid", "compound_smiles": "O=C(O)c1ccc(N2CC3(CCN(Cc4cc(Cl)c(-c5ccc(F)cc5F)c(C5CC5)c4)CC3)OC2=O)cc1", "compound_inchikey": "UWHFPKPNAAYPQP-UHFFFAOYSA-N", "target_uniprot": "P35346", "activity_type": "IC50", "activity_value_nm": 0.2, "pchembl_value": 9.7, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-(8-((2-chloro-6-cyclopropyl-2',4'-difluoro-[1,1'-biphenyl]-4-yl)methyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)benzoic acid\nSMILES: O=C(O)c1ccc(N2CC3(CCN(Cc4cc(Cl)c(-c5ccc(F)cc5F)c(C5CC5)c4)CC3)OC2=O)cc1\nTarget: P35346, protein\nActivity: IC50 = 0.2 nM (pChEMBL 9.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1347"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "CHEMBL1236095::US11208696, Example 3", "compound_smiles": "CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2", "compound_inchikey": "JFOAJUGFHDCBJJ-UHFFFAOYSA-N", "target_uniprot": "O00418", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: CHEMBL1236095::US11208696, Example 3\nSMILES: CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2\nTarget: O00418, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1348"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "CLOZAPINE", "compound_smiles": "CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1", "compound_inchikey": "QZUDBNBUXVUHMW-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_active_targets": 23, "num_inactive_targets": 6, "active_context": "Active against 23 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: CLOZAPINE\nSMILES: CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1\nTarget: P10253, protein\nContext: Active against 23 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1349"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "T3-CLK", "compound_smiles": "CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1", "compound_inchikey": "IEFFSHLHNYVSEF-UHFFFAOYSA-N", "target_uniprot": "P35348", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: T3-CLK\nSMILES: CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1\nTarget: P35348, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1350"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "trans-3-((1R,3R,5S)-8-(((4R)-4-(3,3-dimethylureido)cyclohexyl)methyl)-8-azabicyclo[3.2.1]octan-3-yloxy)benzamide", "compound_smiles": "CN(C)C(=O)N[C@H]1CC[C@H](CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1", "compound_inchikey": "HEQPQHRIPVNCLE-AHYZWLESSA-N", "target_uniprot": "P35372", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.5", "pchembl_value": 4.522878745280337, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: trans-3-((1R,3R,5S)-8-(((4R)-4-(3,3-dimethylureido)cyclohexyl)methyl)-8-azabicyclo[3.2.1]octan-3-yloxy)benzamide\nSMILES: CN(C)C(=O)N[C@H]1CC[C@H](CN2[C@@H]3CC[C@H]2C[C@@H](Oc2cccc(C(N)=O)c2)C3)CC1\nTarget: P35372, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.5\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1351"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-Benzylsulfamoyl-N-hydroxy-benzamide", "compound_smiles": "O=C(NO)c1ccccc1S(=O)(=O)NCc1ccccc1", "compound_inchikey": "MNSCIDWEUDHWNR-UHFFFAOYSA-N", "target_uniprot": "P45452", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2000, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-Benzylsulfamoyl-N-hydroxy-benzamide\nSMILES: O=C(NO)c1ccccc1S(=O)(=O)NCc1ccccc1\nTarget: P45452, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1352"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(R)-8-amino-5-(3-fluoro-4-((2-methylpyrrolidin-1-yl)methyl)phenyl)-2-(4-hydroxy-4-methylcyclohexyl)-3,4-dihydro-2,7-naphthyridin-1(2H)-one", "compound_smiles": "C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCC(C)(O)CC2)C3=O)cc1F", "compound_inchikey": "FLLLMFWYGCMDDN-YMEAHLQLSA-N", "target_uniprot": "Q04771", "activity_type": "IC50", "activity_value_nm": 227.0, "pchembl_value": 6.64, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "ACVR1", "target_family": "kinase", "context_text": "Compound: (R)-8-amino-5-(3-fluoro-4-((2-methylpyrrolidin-1-yl)methyl)phenyl)-2-(4-hydroxy-4-methylcyclohexyl)-3,4-dihydro-2,7-naphthyridin-1(2H)-one\nSMILES: C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c3c2CCN(C2CCC(C)(O)CC2)C3=O)cc1F\nTarget: ACVR1 (Q04771), kinase\nActivity: IC50 = 227.0 nM (pChEMBL 6.64)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1353"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "3-Cyclopropyl-4-(4-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridine", "compound_smiles": "COc1ccc(-c2nccc3[nH]nc(C4CC4)c23)cc1", "compound_inchikey": "MDGTTXDVZGRPBW-UHFFFAOYSA-N", "target_uniprot": "P31153", "activity_type": "IC50", "activity_value_nm": 794.33, "pchembl_value": 6.1, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-Cyclopropyl-4-(4-methoxyphenyl)-1H-pyrazolo[4,3-c]pyridine\nSMILES: COc1ccc(-c2nccc3[nH]nc(C4CC4)c23)cc1\nTarget: P31153, protein\nActivity: IC50 = 794.3 nM (pChEMBL 6.10)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1354"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17409304", "compound_smiles": "Cc1ccc(S(=O)(=O)CC2CSc3nc4ccccc4n32)cc1", "compound_inchikey": "WRNRNAJPWBNTPX-UHFFFAOYSA-N", "target_uniprot": "Q9Y253", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17409304\nSMILES: Cc1ccc(S(=O)(=O)CC2CSc3nc4ccccc4n32)cc1\nTarget: Q9Y253, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1355"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "CHRYSOERIOL", "compound_smiles": "COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O", "compound_inchikey": "SCZVLDHREVKTSH-UHFFFAOYSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 4, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: CHRYSOERIOL\nSMILES: COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O\nTarget: Q99700, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1356"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "6-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide", "compound_smiles": "Cc1ccc2[nH]c3c(c2c1)CCCC3C(N)=O", "compound_inchikey": "KQWPYXBWZWLRMZ-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 6-methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide\nSMILES: Cc1ccc2[nH]c3c(c2c1)CCCC3C(N)=O\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1357"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID24273879", "compound_smiles": "Cc1cc(OCC(=O)Nc2nc[nH]n2)ccc1Cl", "compound_inchikey": "DDSVUTNMKCJKGE-UHFFFAOYSA-N", "target_uniprot": "P04637", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24273879\nSMILES: Cc1cc(OCC(=O)Nc2nc[nH]n2)ccc1Cl\nTarget: P04637, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1358"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "1-(3-(5-Benzhydryl-1H-tetrazol-1-yl)propyl)-4-(2,6-diflurophenyl)piperazine", "compound_smiles": "Fc1cccc(F)c1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1", "compound_inchikey": "BLOLLUABDGLNQC-UHFFFAOYSA-N", "target_uniprot": "P31645", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-(3-(5-Benzhydryl-1H-tetrazol-1-yl)propyl)-4-(2,6-diflurophenyl)piperazine\nSMILES: Fc1cccc(F)c1N1CCN(CCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1\nTarget: P31645, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1359"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "BI 2536", "compound_smiles": "CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", "compound_inchikey": "XQVVPGYIWAGRNI-UHFFFAOYSA-N", "target_uniprot": "Q15835", "target_gene": "GRK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: BI 2536\nSMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1\nTarget: GRK1 (Q15835), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1360"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17416205", "compound_smiles": "O=C1N/C(=C\\c2ccc(O)cc2)C(=O)c2ccccc21", "compound_inchikey": "GPGPMTJDJOJCNO-ZROIWOOFSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17416205\nSMILES: O=C1N/C(=C\\c2ccc(O)cc2)C(=O)c2ccccc21\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1361"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "627908-92-3", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1", "compound_inchikey": "CTNPALGJUAXMMC-UHFFFAOYSA-N", "target_uniprot": "Q9BWU1", "target_gene": "CDK11", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 627908-92-3\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1\nTarget: CDK11 (Q9BWU1), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1362"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US10807974, Example 125::US10995088, Example 125::US11608330, Example 125", "compound_smiles": "CN(C)C(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1", "compound_inchikey": "DLDHQUYJALROQX-UHFFFAOYSA-N", "target_uniprot": "P14920", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US10807974, Example 125::US10995088, Example 125::US11608330, Example 125\nSMILES: CN(C)C(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1\nTarget: P14920, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1363"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "US9186360, 83", "compound_smiles": "Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)cs3)nsc2n(C)c1=O", "compound_inchikey": "ODCGQSLLUGLMSU-UHFFFAOYSA-N", "target_uniprot": "Q9HBA0", "activity_type": "IC50", "activity_value_nm": 236.5, "pchembl_value": 6.63, "publication_year": 2015, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US9186360, 83\nSMILES: Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)cs3)nsc2n(C)c1=O\nTarget: Q9HBA0, protein\nActivity: IC50 = 236.5 nM (pChEMBL 6.63)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1364"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(3,5-dimethoxyphenyl)-N-((4,6-dimethoxypyrimidin-2-yl)methyl)-3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-amine", "compound_smiles": "COc1cc(OC)cc(N(Cc2nc(OC)cc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", "compound_inchikey": "CDHUCXPNWMRKCW-UHFFFAOYSA-N", "target_uniprot": "P22607", "target_gene": "FGFR3", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: FGFR4, FGFR2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(3,5-dimethoxyphenyl)-N-((4,6-dimethoxypyrimidin-2-yl)methyl)-3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-amine\nSMILES: COc1cc(OC)cc(N(Cc2nc(OC)cc(OC)n2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1\nTarget: FGFR3 (P22607), kinase\nContext: Known active against: FGFR4, FGFR2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1365"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-[6-(4-Methoxy-phenyl)-furo[2,3-d]pyrimidin-4-yl]-3-methylsulfanyl-propionamide", "compound_smiles": "COc1ccc(-c2cc3c(NC(=O)CCSC)ncnc3o2)cc1", "compound_inchikey": "UUFYPVYZDHBVAQ-UHFFFAOYSA-N", "target_uniprot": "P35968", "target_gene": "VEGFR2", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 47 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3", "pchembl_value": 4.327902142064283, "publication_year": 2004, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-[6-(4-Methoxy-phenyl)-furo[2,3-d]pyrimidin-4-yl]-3-methylsulfanyl-propionamide\nSMILES: COc1ccc(-c2cc3c(NC(=O)CCSC)ncnc3o2)cc1\nTarget: VEGFR2 (P35968), kinase\nResult: Best measurement: 47 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1366"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14723036", "compound_smiles": "Cc1cccnc1Nc1nc(-c2ccc(O)c(O)c2)cs1", "compound_inchikey": "UPHYVKGODXLYCF-UHFFFAOYSA-N", "target_uniprot": "P15428", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14723036\nSMILES: Cc1cccnc1Nc1nc(-c2ccc(O)c(O)c2)cs1\nTarget: P15428, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1367"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17516269", "compound_smiles": "O=C(N/N=C/c1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1", "compound_inchikey": "CLJPDYMKWKWPJY-JVWAILMASA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Best measurement: 2 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17516269\nSMILES: O=C(N/N=C/c1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1\nTarget: P63092, protein\nResult: Best measurement: 2 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1368"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22413403", "compound_smiles": "CCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2[N+](=O)[O-])cc1", "compound_inchikey": "FSEOZQMTYQTNMA-VCHYOVAHSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22413403\nSMILES: CCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2[N+](=O)[O-])cc1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1369"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SWEROSIDE", "compound_smiles": "C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21", "compound_inchikey": "VSJGJMKGNMDJCI-ZASXJUAOSA-N", "target_uniprot": "O60503", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SWEROSIDE\nSMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21\nTarget: O60503, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1370"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SU-014813", "compound_smiles": "Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1", "compound_inchikey": "CTNPALGJUAXMMC-PMFHANACSA-N", "target_uniprot": "Q9H4B4", "target_gene": "PLK3", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2008, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SU-014813\nSMILES: Cc1[nH]c(/C=C2\\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1\nTarget: PLK3 (Q9H4B4), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1371"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID843072", "compound_smiles": "CN(C)CCNc1ncnc2ccccc12.Cl", "compound_inchikey": "LCWAKRKCZMZYST-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID843072\nSMILES: CN(C)CCNc1ncnc2ccccc12.Cl\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1372"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "1-Phenyl chromeno[4,3-c]pyrazol-4(1H)-one", "compound_smiles": "O=c1oc2ccccc2c2c1cnn2-c1ccccc1", "compound_inchikey": "FCEYJZUAYRXKOS-UHFFFAOYSA-N", "target_uniprot": "P00918", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-Phenyl chromeno[4,3-c]pyrazol-4(1H)-one\nSMILES: O=c1oc2ccccc2c2c1cnn2-c1ccccc1\nTarget: P00918, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1373"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "547757-23-3", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl", "compound_inchikey": "MIDKPVLYXNLFGZ-UHFFFAOYSA-N", "target_uniprot": "P49336", "target_gene": "CDK8", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 547757-23-3\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl\nTarget: CDK8 (P49336), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1374"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-[5-(4-Amino-5,6,7,8-tetrahydro-benzo[4,5]-thieno[2,3-d]pyrimidin-2-yl)-4-phenyl-thiazol-2-yl]-4-methoxy-benzamide", "compound_smiles": "COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c5c(sc4n3)CCCC5)s2)cc1", "compound_inchikey": "RJQNKCLRGAZXPX-UHFFFAOYSA-N", "target_uniprot": "P29274", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2013, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-[5-(4-Amino-5,6,7,8-tetrahydro-benzo[4,5]-thieno[2,3-d]pyrimidin-2-yl)-4-phenyl-thiazol-2-yl]-4-methoxy-benzamide\nSMILES: COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c5c(sc4n3)CCCC5)s2)cc1\nTarget: P29274, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1375"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-(tert-Butyl)-3-(3-(4-((2-((3,5-dimethoxyphenyl)amino)pyridin-4-yl)oxy)naphthalen-1-yl)ureido)-2-methoxy-N-(2-morpholinoethyl)benzamide::US9890185, Example 62", "compound_smiles": "COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(=O)NCCN5CCOCC5)c4OC)c4ccccc34)ccn2)cc(OC)c1", "compound_inchikey": "ZYOBTLCMPMFHDQ-UHFFFAOYSA-N", "target_uniprot": "P49840", "target_gene": "GSK3A", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 11 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.9", "pchembl_value": 4.942219823205418, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-(tert-Butyl)-3-(3-(4-((2-((3,5-dimethoxyphenyl)amino)pyridin-4-yl)oxy)naphthalen-1-yl)ureido)-2-methoxy-N-(2-morpholinoethyl)benzamide::US9890185, Example 62\nSMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(=O)NCCN5CCOCC5)c4OC)c4ccccc34)ccn2)cc(OC)c1\nTarget: GSK3A (P49840), kinase\nResult: Best measurement: 11 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.9\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1376"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-(2-(3-chloro-2-methylphenylsulfonamido)thiazol-4-yl)-N,N-diethylacetamide", "compound_smiles": "CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1", "compound_inchikey": "PNFMZAHWOASGJC-UHFFFAOYSA-N", "target_uniprot": "P01574", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(2-(3-chloro-2-methylphenylsulfonamido)thiazol-4-yl)-N,N-diethylacetamide\nSMILES: CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1\nTarget: P01574, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1377"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Sunitinib", "compound_smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C", "compound_inchikey": "WINHZLLDWRZWRT-UHFFFAOYSA-N", "target_uniprot": "P53667", "target_gene": "LIMK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Sunitinib\nSMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C\nTarget: LIMK1 (P53667), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1378"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "2-Sulfamoyl-benzoic acid methyl ester", "compound_smiles": "COC(=O)c1ccccc1S(N)(=O)=O", "compound_inchikey": "VSOOBQALJVLTBH-UHFFFAOYSA-N", "target_uniprot": "P00915", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-Sulfamoyl-benzoic acid methyl ester\nSMILES: COC(=O)c1ccccc1S(N)(=O)=O\nTarget: P00915, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1379"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "5-((3-(4-Phenoxybenzamido)benzyl)oxy)nicotinamide", "compound_smiles": "NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(Oc4ccccc4)cc3)c2)c1", "compound_inchikey": "ADUUSNQUQWPQDA-UHFFFAOYSA-N", "target_uniprot": "Q96EB6", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-((3-(4-Phenoxybenzamido)benzyl)oxy)nicotinamide\nSMILES: NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(Oc4ccccc4)cc3)c2)c1\nTarget: Q96EB6, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1380"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "2-(3-Hydroxy-4-methoxyanilino)-5,7-dihydro-6H-pyrimido[5,4-d]-[1]benzazepin-6-one", "compound_smiles": "COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1O", "compound_inchikey": "SRLAWDYDLHMAMZ-UHFFFAOYSA-N", "target_uniprot": "Q05397", "activity_type": "IC50", "activity_value_nm": 640.0, "pchembl_value": 6.19, "publication_year": 2012, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "FAK", "target_family": "kinase", "context_text": "Compound: 2-(3-Hydroxy-4-methoxyanilino)-5,7-dihydro-6H-pyrimido[5,4-d]-[1]benzazepin-6-one\nSMILES: COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1O\nTarget: FAK (Q05397), kinase\nActivity: IC50 = 640.0 nM (pChEMBL 6.19)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1381"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14731116", "compound_smiles": "COCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1", "compound_inchikey": "DZSKWFGKGSLTTF-UHFFFAOYSA-N", "target_uniprot": "P39748", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14731116\nSMILES: COCC(=O)n1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1\nTarget: P39748, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1382"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID3715956", "compound_smiles": "COc1cc2ccccc2cc1C(=O)OCC(=O)N1CCOCC1", "compound_inchikey": "VCVIEHAEWKJANZ-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID3715956\nSMILES: COc1cc2ccccc2cc1C(=O)OCC(=O)N1CCOCC1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1383"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14735533", "compound_smiles": "CCC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1", "compound_inchikey": "YOFKCUFHLCKNMV-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14735533\nSMILES: CCC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1384"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(4-(8-amino-3-oxo-2-phenyl-2,3-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl)-3-morpholinopropanamide", "compound_smiles": "Nc1nc(-c2ccc(NC(=O)CCN3CCOCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12", "compound_inchikey": "OIBZQPIUCJMUGP-UHFFFAOYSA-N", "target_uniprot": "P29275", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(4-(8-amino-3-oxo-2-phenyl-2,3-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl)-3-morpholinopropanamide\nSMILES: Nc1nc(-c2ccc(NC(=O)CCN3CCOCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12\nTarget: P29275, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1385"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Brivanib", "compound_smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1", "compound_inchikey": "WCWUXEGQKLTGDX-UHFFFAOYSA-N", "target_uniprot": "P27037", "target_gene": "ACVR2A", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Brivanib\nSMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1\nTarget: ACVR2A (P27037), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1386"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24821532", "compound_smiles": "Cc1ccc(-c2nc(O)c3sccc3n2)cc1", "compound_inchikey": "WMMVFPDZGPLXSU-UHFFFAOYSA-N", "target_uniprot": "P63096", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24821532\nSMILES: Cc1ccc(-c2nc(O)c3sccc3n2)cc1\nTarget: P63096, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1387"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "DOLUTEGRAVIR", "compound_smiles": "C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12", "compound_inchikey": "RHWKPHLQXYSBKR-BMIGLBTASA-N", "target_uniprot": "Q5BJF2", "activity_type": "Ki", "activity_value_nm": 18.0, "pchembl_value": 7.75, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: DOLUTEGRAVIR\nSMILES: C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12\nTarget: Q5BJF2, protein\nActivity: Ki = 18.0 nM (pChEMBL 7.75)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1388"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24779996", "compound_smiles": "O=C(NC(=S)Nn1cnnc1)c1ccccc1Br", "compound_inchikey": "NJGUXMPZRHAXSC-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24779996\nSMILES: O=C(NC(=S)Nn1cnnc1)c1ccccc1Br\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1389"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID7975041", "compound_smiles": "CNC(=O)C(Sc1ccccc1)c1ccccc1", "compound_inchikey": "IZPRKJSUKRJRKJ-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7975041\nSMILES: CNC(=O)C(Sc1ccccc1)c1ccccc1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1390"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26662438", "compound_smiles": "Brc1c(C[n+]2ccccc2)nc2ccccn12.[Br-]", "compound_inchikey": "KJSFMTGDUDQNII-UHFFFAOYSA-M", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26662438\nSMILES: Brc1c(C[n+]2ccccc2)nc2ccccn12.[Br-]\nTarget: Q99700, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1391"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "1-((4-ethyl-5-(5-(3-ethyl-4-isopropoxyphenyl)thiazol-2-yl)thiophen-2-yl)methyl)azetidine-3-carboxylic acid", "compound_smiles": "CCc1cc(-c2cnc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)s2)ccc1OC(C)C", "compound_inchikey": "QXLQHWYZLGVWIT-UHFFFAOYSA-N", "target_uniprot": "Q99500", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.7", "pchembl_value": 4.698970004336019, "publication_year": 2012, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-((4-ethyl-5-(5-(3-ethyl-4-isopropoxyphenyl)thiazol-2-yl)thiophen-2-yl)methyl)azetidine-3-carboxylic acid\nSMILES: CCc1cc(-c2cnc(-c3sc(CN4CC(C(=O)O)C4)cc3CC)s2)ccc1OC(C)C\nTarget: Q99500, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.7\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1392"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methoxy-1H-quinolin-2-one", "compound_smiles": "COc1ccc2nc(O)c(-c3noc(-c4ccc(F)cc4)n3)cc2c1", "compound_inchikey": "FJQADEHMIMENRE-UHFFFAOYSA-N", "target_uniprot": "P10696", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-6-methoxy-1H-quinolin-2-one\nSMILES: COc1ccc2nc(O)c(-c3noc(-c4ccc(F)cc4)n3)cc2c1\nTarget: P10696, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1393"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "QUISQUALATE", "compound_smiles": "N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O", "compound_inchikey": "ASNFTDCKZKHJSW-REOHCLBHSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: QUISQUALATE\nSMILES: N[C@@H](Cn1oc(=O)[nH]c1=O)C(=O)O\nTarget: P10828, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1394"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID56318367", "compound_smiles": "O=C(COC(=O)c1ccc(O)cc1O)c1ccc(Cl)cc1", "compound_inchikey": "UUDINXWIJJAVGU-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID56318367\nSMILES: O=C(COC(=O)c1ccc(O)cc1O)c1ccc(Cl)cc1\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1395"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "US11021493, Example 238", "compound_smiles": "Cc1nc(COc2cnc(/C(F)=C/c3cc(F)c(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)cn2)c(C)o1", "compound_inchikey": "JLBWIPUMAWJKTC-NBQIURKZSA-N", "target_uniprot": "P07339", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US11021493, Example 238\nSMILES: Cc1nc(COc2cnc(/C(F)=C/c3cc(F)c(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)cn2)c(C)o1\nTarget: P07339, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1396"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(S)-3-[{3-[1-(3-Aminopropyl)-1H-pyrazol-4-yl]quinoxalin-6-yl}(3,5-dimethoxyphenyl)amino]-1,1,1-trifluoropropan-2-ol", "compound_smiles": "COc1cc(OC)cc(N(C[C@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1", "compound_inchikey": "WRSYRDYMLSQTFT-DEOSSOPVSA-N", "target_uniprot": "P35968", "target_gene": "VEGFR2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-3-[{3-[1-(3-Aminopropyl)-1H-pyrazol-4-yl]quinoxalin-6-yl}(3,5-dimethoxyphenyl)amino]-1,1,1-trifluoropropan-2-ol\nSMILES: COc1cc(OC)cc(N(C[C@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1\nTarget: VEGFR2 (P35968), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1397"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "US8633196, 26", "compound_smiles": "Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(=O)(=O)C(C)C)CC3)cc2)c2ccccc2n1", "compound_inchikey": "AHKGXKHDKHAJDE-SANMLTNESA-N", "target_uniprot": "P14780", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Active against 3 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US8633196, 26\nSMILES: Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCN(S(=O)(=O)C(C)C)CC3)cc2)c2ccccc2n1\nTarget: P14780, protein\nContext: Active against 3 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1398"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-(7-Methoxy-4,5-dihydropyrrolo[1,2-a][13]quinoxalin-4-yl)-N,N-dimethylaniline", "compound_smiles": "COc1ccc2c(c1)NC(c1ccc(N(C)C)cc1)c1cccn1-2", "compound_inchikey": "KUFHEUJHSAJDFW-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 3, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-(7-Methoxy-4,5-dihydropyrrolo[1,2-a][13]quinoxalin-4-yl)-N,N-dimethylaniline\nSMILES: COc1ccc2c(c1)NC(c1ccc(N(C)C)cc1)c1cccn1-2\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 3 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1399"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "1-(4-(piperidin-1-ylsulfonyl)phenyl)-3-(pyridin-4-ylmethyl)thiourea", "compound_smiles": "O=S(=O)(c1ccc(NC(=S)NCc2ccncc2)cc1)N1CCCCC1", "compound_inchikey": "QHVYJQCGGPWRQY-UHFFFAOYSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(4-(piperidin-1-ylsulfonyl)phenyl)-3-(pyridin-4-ylmethyl)thiourea\nSMILES: O=S(=O)(c1ccc(NC(=S)NCc2ccncc2)cc1)N1CCCCC1\nTarget: P42858, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1400"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Brivanib", "compound_smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1", "compound_inchikey": "WCWUXEGQKLTGDX-UHFFFAOYSA-N", "target_uniprot": "Q13976", "target_gene": "PRKG1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Brivanib\nSMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1\nTarget: PRKG1 (Q13976), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1401"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "N-(5,6,7,8-tetrahydronaphthalen-1-yl)butyramide", "compound_smiles": "CCCC(=O)Nc1cccc2c1CCCC2", "compound_inchikey": "PEHCVQFCZRTAQG-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(5,6,7,8-tetrahydronaphthalen-1-yl)butyramide\nSMILES: CCCC(=O)Nc1cccc2c1CCCC2\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1402"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "CARBAMAZEPINE", "compound_smiles": "NC(=O)N1c2ccccc2C=Cc2ccccc21", "compound_inchikey": "FFGPTBGBLSHEPO-UHFFFAOYSA-N", "target_uniprot": "Q14397", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: CARBAMAZEPINE\nSMILES: NC(=O)N1c2ccccc2C=Cc2ccccc21\nTarget: Q14397, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1403"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(2R,3S)-3-Amino-3-(6-(tert-butyl)imidazo[1,2-a]pyridin-2-yl)-2-methylpropanamide", "compound_smiles": "C[C@@H](C(N)=O)[C@H](N)c1cn2cc(C(C)(C)C)ccc2n1", "compound_inchikey": "MHVVQGCDRSPVRZ-RNCFNFMXSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.1", "pchembl_value": 4.142667503568732, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (2R,3S)-3-Amino-3-(6-(tert-butyl)imidazo[1,2-a]pyridin-2-yl)-2-methylpropanamide\nSMILES: C[C@@H](C(N)=O)[C@H](N)c1cn2cc(C(C)(C)C)ccc2n1\nTarget: Q12809, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.1\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1404"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US9120812, 7", "compound_smiles": "CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc3c2C(=O)N(CCC(=O)O)CC(C)(C)O3)cc1", "compound_inchikey": "DOVIBMIQJHNSIZ-UHFFFAOYSA-N", "target_uniprot": "P27986", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: MTOR", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US9120812, 7\nSMILES: CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc3c2C(=O)N(CCC(=O)O)CC(C)(C)O3)cc1\nTarget: P27986, protein\nContext: Known active against: MTOR\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1405"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "GSM-NC", "compound_smiles": "COc1cc(-c2cn([C@H]3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1", "compound_inchikey": "LMWVEVSLAFDIRE-QFIPXVFZSA-N", "target_uniprot": "P49768", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GSM-NC\nSMILES: COc1cc(-c2cn([C@H]3CCc4ccccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1ccc(C)n1\nTarget: P49768, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1406"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID26725586", "compound_smiles": "COc1cc(NC(=O)c2cnc(N)s2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1", "compound_inchikey": "HZCWSBQOFBJTKS-UHFFFAOYSA-N", "target_uniprot": "P63279", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.9677842967020185, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26725586\nSMILES: COc1cc(NC(=O)c2cnc(N)s2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1\nTarget: P63279, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1407"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "841290-81-1", "compound_smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1", "compound_inchikey": "UXDRJPYSTZHIOE-UHFFFAOYSA-N", "target_uniprot": "Q8NEV4", "target_gene": "MYO3A", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 841290-81-1\nSMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1\nTarget: MYO3A (Q8NEV4), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1408"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "2-(4-(2-chloro-4-((4-(trifluoromethyl)phenoxy)methyl)phenylthio)-5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid", "compound_smiles": "O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2Cl)c2c1CCCC2", "compound_inchikey": "VBPHFCWYMBATTC-UHFFFAOYSA-N", "target_uniprot": "Q07869", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(4-(2-chloro-4-((4-(trifluoromethyl)phenoxy)methyl)phenylthio)-5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid\nSMILES: O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2Cl)c2c1CCCC2\nTarget: Q07869, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1409"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "GNF-Pf-4202", "compound_smiles": "COc1ccc2nc(C)cc(Nc3cccc(O)c3)c2c1.Cl", "compound_inchikey": "JUOMHXRIBMKQOG-UHFFFAOYSA-N", "target_uniprot": "P11166", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GNF-Pf-4202\nSMILES: COc1ccc2nc(C)cc(Nc3cccc(O)c3)c2c1.Cl\nTarget: P11166, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1410"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17415790", "compound_smiles": "CC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)c3ccc(C)c(C)c3)c2)cc1", "compound_inchikey": "GWVXJTDIDQMXKZ-UHFFFAOYSA-N", "target_uniprot": "Q9Y468", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17415790\nSMILES: CC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)c3ccc(C)c(C)c3)c2)cc1\nTarget: Q9Y468, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1411"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "7-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(3-(4-methyl-5-(2-methylquinolin-5-yl)-4H-1,2,4-triazol-3-ylthio)propyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine", "compound_smiles": "Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1", "compound_inchikey": "WIHMMKGUBDZGEG-UHFFFAOYSA-N", "target_uniprot": "P29275", "target_gene": null, "target_family": null, "num_active_targets": 7, "num_inactive_targets": 1, "active_context": "Active against 7 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 7-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(3-(4-methyl-5-(2-methylquinolin-5-yl)-4H-1,2,4-triazol-3-ylthio)propyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine\nSMILES: Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1\nTarget: P29275, protein\nContext: Active against 7 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1412"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US10336741, Example 96", "compound_smiles": "COC(=O)Nc1ccc(-c2[nH]c([C@@H]3C[C@H](C4CCN(S(C)(=O)=O)CC4)CN3C(=O)C3CCC(CN)CC3)nc2Cl)cc1", "compound_inchikey": "SFHOTXRQRGQBBC-YRTXYGLRSA-N", "target_uniprot": "P00742", "target_gene": null, "target_family": null, "num_assays": 5, "num_sources": 3, "activity_description": "Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US10336741, Example 96\nSMILES: COC(=O)Nc1ccc(-c2[nH]c([C@@H]3C[C@H](C4CCN(S(C)(=O)=O)CC4)CN3C(=O)C3CCC(CN)CC3)nc2Cl)cc1\nTarget: P00742, protein\nResult: Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.0\nEvidence: 5 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1413"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-(5-fluoro-2-methyl-4-(2-(1-methyl-1H-pyrazol-4-ylamino)pyrimidin-4-yl)benzyl)-3-isopropoxyazetidine-1-carboxamide", "compound_smiles": "Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)c(F)cc1CNC(=O)N1CC(OC(C)C)C1", "compound_inchikey": "PQWJRQCXZZWYSV-UHFFFAOYSA-N", "target_uniprot": "Q06187", "target_gene": "BTK", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2022, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(5-fluoro-2-methyl-4-(2-(1-methyl-1H-pyrazol-4-ylamino)pyrimidin-4-yl)benzyl)-3-isopropoxyazetidine-1-carboxamide\nSMILES: Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)c(F)cc1CNC(=O)N1CC(OC(C)C)C1\nTarget: BTK (Q06187), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1414"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49644187", "compound_smiles": "CC(C)CSc1nnc2c3ccccc3n(C)c2n1", "compound_inchikey": "HTRLSZXIYYGSGR-UHFFFAOYSA-N", "target_uniprot": "O15118", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49644187\nSMILES: CC(C)CSc1nnc2c3ccccc3n(C)c2n1\nTarget: O15118, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1415"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione", "compound_smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21", "compound_inchikey": "DPEXRCOBPACFOO-UHFFFAOYSA-N", "target_uniprot": "P30291", "activity_type": "Ki", "activity_value_nm": 0.2512, "pchembl_value": 9.6, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "WEE1", "target_family": "kinase", "context_text": "Compound: 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione\nSMILES: O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3ccc(O)cc3c21\nTarget: WEE1 (P30291), kinase\nActivity: Ki = 0.3 nM (pChEMBL 9.60)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1416"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "A-674563", "compound_smiles": "Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12", "compound_inchikey": "BPNUQXPIQBZCMR-UHFFFAOYSA-N", "target_uniprot": "O75676", "target_gene": "RPS6KA4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: A-674563\nSMILES: Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12\nTarget: RPS6KA4 (O75676), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1417"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "(S)-3,5-Dihydroxyphenylglycine", "compound_smiles": "N[C@H](C(=O)O)c1cc(O)cc(O)c1", "compound_inchikey": "HOOWCUZPEFNHDT-ZETCQYMHSA-N", "target_uniprot": "P04637", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-3,5-Dihydroxyphenylglycine\nSMILES: N[C@H](C(=O)O)c1cc(O)cc(O)c1\nTarget: P04637, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1418"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)quinoline", "compound_smiles": "c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1", "compound_inchikey": "IBCXZJCWDGCXQT-UHFFFAOYSA-N", "target_uniprot": "P11473", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: TGFBR2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)quinoline\nSMILES: c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1\nTarget: P11473, protein\nContext: Known active against: TGFBR2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1419"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID103062010", "compound_smiles": "Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1NC(=O)c1ccco1", "compound_inchikey": "OPFHKZVTGNQIPZ-UHFFFAOYSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103062010\nSMILES: Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1NC(=O)c1ccco1\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1420"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "3-Diethylaminomethyl-pyrimido[5,4-e][1,2,4]triazine-5,7-diamine", "compound_smiles": "CCN(CC)Cc1nnc2nc(N)nc(N)c2n1", "compound_inchikey": "YQHZTGWSLGCDMD-UHFFFAOYSA-N", "target_uniprot": "Q06124", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.853871964321762, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-Diethylaminomethyl-pyrimido[5,4-e][1,2,4]triazine-5,7-diamine\nSMILES: CCN(CC)Cc1nnc2nc(N)nc(N)c2n1\nTarget: Q06124, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1421"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(+/-)-Methyl (3S,3'R,5'S)-5-fluoro-5'-isobutyl-1'-isonicotinoyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxylate", "compound_smiles": "COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccncc2)[C@@]12C(=O)Nc1ccc(F)cc12", "compound_inchikey": "COEHUEUOLJLCSR-TXBYWVTISA-N", "target_uniprot": "O75643", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (+/-)-Methyl (3S,3'R,5'S)-5-fluoro-5'-isobutyl-1'-isonicotinoyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxylate\nSMILES: COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccncc2)[C@@]12C(=O)Nc1ccc(F)cc12\nTarget: O75643, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1422"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID103023243", "compound_smiles": "COc1cccc(C(=O)c2sc(NC(C)C)nc2N)c1", "compound_inchikey": "UMWFADAYTHDOHK-UHFFFAOYSA-N", "target_uniprot": "Q00975", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103023243\nSMILES: COc1cccc(C(=O)c2sc(NC(C)C)nc2N)c1\nTarget: Q00975, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1423"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID862499", "compound_smiles": "CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N", "compound_inchikey": "PPNHVIXAOOLGLO-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID862499\nSMILES: CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1424"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "((R)-1-Cyclohexylmethyl-2-oxo-2-{(S)-2-[(4,5,6,7-tetrahydro-2H-indazol-5-ylmethyl)-carbamoyl]-pyrrolidin-1-yl}-ethylamino)-acetic acid", "compound_smiles": "O=C(O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1", "compound_inchikey": "JKYIDXULSOUUJY-SJRAPUSDSA-N", "target_uniprot": "P07477", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: ((R)-1-Cyclohexylmethyl-2-oxo-2-{(S)-2-[(4,5,6,7-tetrahydro-2H-indazol-5-ylmethyl)-carbamoyl]-pyrrolidin-1-yl}-ethylamino)-acetic acid\nSMILES: O=C(O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1\nTarget: P07477, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1425"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "US10030025, Compound 1::US10836768, Cpd no 1::US9422299, 1::US9987274, Compound 1", "compound_smiles": "Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H]3C)n1", "compound_inchikey": "ZMVUVIKWZWFBIB-MRVPVSSYSA-N", "target_uniprot": "P29371", "activity_type": "Ki", "activity_value_nm": 11.0, "pchembl_value": 7.96, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US10030025, Compound 1::US10836768, Cpd no 1::US9422299, 1::US9987274, Compound 1\nSMILES: Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H]3C)n1\nTarget: P29371, protein\nActivity: Ki = 11.0 nM (pChEMBL 7.96)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1426"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "4-(trans-2-((cyclo- propylmethyl)amino)- cyclopropyl)-N-(5- methyl-1,3,4- thiadiazol-2- yl)thiophene-2- carboxamide::US10968213, Example 27", "compound_smiles": "O=C(Nc1nncs1)c1cc(C2CC2NCC2CC2)cs1", "compound_inchikey": "CUEGFGAXHHCAAR-UHFFFAOYSA-N", "target_uniprot": "O60341", "activity_type": "IC50", "activity_value_nm": 330.0, "pchembl_value": 6.48, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-(trans-2-((cyclo- propylmethyl)amino)- cyclopropyl)-N-(5- methyl-1,3,4- thiadiazol-2- yl)thiophene-2- carboxamide::US10968213, Example 27\nSMILES: O=C(Nc1nncs1)c1cc(C2CC2NCC2CC2)cs1\nTarget: O60341, protein\nActivity: IC50 = 330.0 nM (pChEMBL 6.48)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1427"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID862224", "compound_smiles": "CCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1", "compound_inchikey": "LNGWVZBNOGLPNY-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID862224\nSMILES: CCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1428"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "N-(4-Methoxyphenyl)-4-(1-methyl-1H-benzimidazol-2-yl)pyrimidin-2-amine", "compound_smiles": "COc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1", "compound_inchikey": "QYUAAGZZXLCOSX-UHFFFAOYSA-N", "target_uniprot": "P53350", "target_gene": "PLK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.823908740944319, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(4-Methoxyphenyl)-4-(1-methyl-1H-benzimidazol-2-yl)pyrimidin-2-amine\nSMILES: COc1ccc(Nc2nccc(-c3nc4ccccc4n3C)n2)cc1\nTarget: PLK1 (P53350), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1429"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(E)-N-(3,4-dichlorophenyl)-1-(1-(2-methoxyethyl)-1H-indazol-5-yl)methanimine", "compound_smiles": "COCCn1ncc2cc(/C=N/c3ccc(Cl)c(Cl)c3)ccc21", "compound_inchikey": "QXXYHQFDAVNRLV-KEBDBYFISA-N", "target_uniprot": "P21397", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (E)-N-(3,4-dichlorophenyl)-1-(1-(2-methoxyethyl)-1H-indazol-5-yl)methanimine\nSMILES: COCCn1ncc2cc(/C=N/c3ccc(Cl)c(Cl)c3)ccc21\nTarget: P21397, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1430"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4262822", "compound_smiles": "CCCC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1", "compound_inchikey": "KKLIRGYHEBRBGG-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4262822\nSMILES: CCCC(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1431"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(3R,6S,9S,13S)-3-sec-butyl-13-((S)-decan-2-yl)-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetraone", "compound_smiles": "CCCCCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1", "compound_inchikey": "HWKPHFTZYQSCIB-LZMNFUABSA-N", "target_uniprot": "P35610", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (3R,6S,9S,13S)-3-sec-butyl-13-((S)-decan-2-yl)-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetraone\nSMILES: CCCCCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1\nTarget: P35610, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1432"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Afatinib", "compound_smiles": "CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1", "compound_inchikey": "ULXXDDBFHOBEHA-UHFFFAOYSA-N", "target_uniprot": "Q15375", "target_gene": "EPHA7", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Afatinib\nSMILES: CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1\nTarget: EPHA7 (Q15375), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1433"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17402739", "compound_smiles": "NC(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1", "compound_inchikey": "JBMKSILOCSVHGX-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17402739\nSMILES: NC(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1434"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(2R,3S)-3-(3-((1-cyanocyclopropyl)methoxy)-4-methylphenyl)-3-((S)-2-fluoro-2-(p-tolyl)acetamido)-2-methylpropanoic acid", "compound_smiles": "Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)c(OCC3(C#N)CC3)c2)[C@@H](C)C(=O)O)cc1", "compound_inchikey": "VXEWXCGZPAPUTJ-WTNAPCKOSA-N", "target_uniprot": "Q14145", "activity_type": "Kd", "activity_value_nm": 1.0, "pchembl_value": 9.0, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (2R,3S)-3-(3-((1-cyanocyclopropyl)methoxy)-4-methylphenyl)-3-((S)-2-fluoro-2-(p-tolyl)acetamido)-2-methylpropanoic acid\nSMILES: Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)c(OCC3(C#N)CC3)c2)[C@@H](C)C(=O)O)cc1\nTarget: Q14145, protein\nActivity: Kd = 1.0 nM (pChEMBL 9.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1435"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID88095690", "compound_smiles": "Cc1ccc(OCc2cn3cc(Cl)ccc3n2)c([N+](=O)[O-])n1", "compound_inchikey": "LADMWGHBKXGAAT-UHFFFAOYSA-N", "target_uniprot": "O95977", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID88095690\nSMILES: Cc1ccc(OCc2cn3cc(Cl)ccc3n2)c([N+](=O)[O-])n1\nTarget: O95977, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1436"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-((3R,6S,6aS)-2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid{6-[4-(4,2',3'-trihydroxy-5',6'-dimethyl-[1,1';4',1'']terphenyl-4''-yloxymethyl)-[1,2,3]triazol-1-yl]-hexyl}amide", "compound_smiles": "Cc1c(C)c(-c2ccc(OCc3cn(CCCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)c(O)c(O)c1-c1ccc(O)cc1", "compound_inchikey": "WPVFVPRCILRHRE-QOVAEWSBSA-N", "target_uniprot": "Q9P0U3", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-((3R,6S,6aS)-2-Oxo-hexahydro-thieno[3,4-d]imidazol-6-yl)-pentanoic acid{6-[4-(4,2',3'-trihydroxy-5',6'-dimethyl-[1,1';4',1'']terphenyl-4''-yloxymethyl)-[1,2,3]triazol-1-yl]-hexyl}amide\nSMILES: Cc1c(C)c(-c2ccc(OCc3cn(CCCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)c(O)c(O)c1-c1ccc(O)cc1\nTarget: Q9P0U3, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1437"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID46493459", "compound_smiles": "O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1nc(CCc2ccccc2)n[nH]1", "compound_inchikey": "FUKDJYZJQBVODU-UHFFFAOYSA-N", "target_uniprot": "P04406", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID46493459\nSMILES: O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1nc(CCc2ccccc2)n[nH]1\nTarget: P04406, protein\nResult: Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1438"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "ENMD-2076", "compound_smiles": "Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1", "compound_inchikey": "BLQYVHBZHAISJM-CMDGGOBGSA-N", "target_uniprot": "P08240", "activity_type": "Kd", "activity_value_nm": 8.0, "pchembl_value": 8.1, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: ENMD-2076\nSMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1\nTarget: P08240, protein\nActivity: Kd = 8.0 nM (pChEMBL 8.10)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1439"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-(1-(4-chlorophenylcarbamoyl)-3-phenylpiperidin-3-yl)pentanoic acid", "compound_smiles": "O=C(O)CCCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1", "compound_inchikey": "CXIKGNQQHDCIPP-UHFFFAOYSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2009, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-(1-(4-chlorophenylcarbamoyl)-3-phenylpiperidin-3-yl)pentanoic acid\nSMILES: O=C(O)CCCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1\nTarget: P08684, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1440"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "US10934303, Cmpd No. 18e::US10934303, Example 24::US10934303, Example 27::US11285226, Compound 18h", "compound_smiles": "CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1", "compound_inchikey": "SEPBORHBTVHWRY-FLWNBWAVSA-N", "target_uniprot": "P62508", "activity_type": "IC50", "activity_value_nm": 32.0, "pchembl_value": 7.5, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US10934303, Cmpd No. 18e::US10934303, Example 24::US10934303, Example 27::US11285226, Compound 18h\nSMILES: CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1\nTarget: P62508, protein\nActivity: IC50 = 32.0 nM (pChEMBL 7.50)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1441"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US11292791, Example 351", "compound_smiles": "COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N(C)CC(=O)N(C)C)c2CC[C@@H]1C", "compound_inchikey": "DFCXXDQKEOPYHG-KRWDZBQOSA-N", "target_uniprot": "O60885", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US11292791, Example 351\nSMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N(C)CC(=O)N(C)C)c2CC[C@@H]1C\nTarget: O60885, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1442"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "AMILORIDE", "compound_smiles": "N=C(N)NC(=O)c1nc(Cl)c(N)nc1N", "compound_inchikey": "XSDQTOBWRPYKKA-UHFFFAOYSA-N", "target_uniprot": "P07550", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: AMILORIDE\nSMILES: N=C(N)NC(=O)c1nc(Cl)c(N)nc1N\nTarget: P07550, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1443"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "N-((1-benzyl-4-(naphthalen-1-ylmethyl)piperidin-4-yl)methyl)-3-(piperidin-1-yl)propanamide hydrochloride", "compound_smiles": "Cl.O=C(CCN1CCCCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1", "compound_inchikey": "WOIDFGUEVKUZBC-UHFFFAOYSA-N", "target_uniprot": "Q9Y5X5", "activity_type": "Ki", "activity_value_nm": 27.0, "pchembl_value": 7.57, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-((1-benzyl-4-(naphthalen-1-ylmethyl)piperidin-4-yl)methyl)-3-(piperidin-1-yl)propanamide hydrochloride\nSMILES: Cl.O=C(CCN1CCCCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1\nTarget: Q9Y5X5, protein\nActivity: Ki = 27.0 nM (pChEMBL 7.57)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1444"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26729856", "compound_smiles": "Sc1nnc(-c2cccs2)n1C1CCCCC1", "compound_inchikey": "AOXGLLSRMBLBSO-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26729856\nSMILES: Sc1nnc(-c2cccs2)n1C1CCCCC1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1445"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "A-674563", "compound_smiles": "Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12", "compound_inchikey": "BPNUQXPIQBZCMR-UHFFFAOYSA-N", "target_uniprot": "Q04771", "target_gene": "ACVR1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: A-674563\nSMILES: Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12\nTarget: ACVR1 (Q04771), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1446"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(4-fluoroisoindolin-2-yl)(4-hydroxy-3-(isoindoline-2-carbonyl)phenyl)methanone", "compound_smiles": "O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2cccc(F)c2C1", "compound_inchikey": "JXCYHAAUHUGWPR-UHFFFAOYSA-N", "target_uniprot": "Q12931", "activity_type": "Kd", "activity_value_nm": 890.0, "pchembl_value": 6.05, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (4-fluoroisoindolin-2-yl)(4-hydroxy-3-(isoindoline-2-carbonyl)phenyl)methanone\nSMILES: O=C(c1ccc(O)c(C(=O)N2Cc3ccccc3C2)c1)N1Cc2cccc(F)c2C1\nTarget: Q12931, protein\nActivity: Kd = 890.0 nM (pChEMBL 6.05)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1447"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "1-[amino({[(1S)-1-carboxylate anion-3-methylbutyl]amino}carbonyl)phosphoryl]-3-methylbutan-1-aminium", "compound_smiles": "CC(C)CC(N)P(N)(=O)C(=O)N[C@@H](CC(C)C)C(=O)O", "compound_inchikey": "JMGWUORMIOLELX-NBEHRBNOSA-N", "target_uniprot": "P28838", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.398970004336019, "publication_year": 1987, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-[amino({[(1S)-1-carboxylate anion-3-methylbutyl]amino}carbonyl)phosphoryl]-3-methylbutan-1-aminium\nSMILES: CC(C)CC(N)P(N)(=O)C(=O)N[C@@H](CC(C)C)C(=O)O\nTarget: P28838, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1448"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "3-(3-chloro-4-(4-(4-chloro-3-fluorobenzyl)piperidin-1-yl)phenyl)-2,6-dimethylpyrimidin-4(3H)-one", "compound_smiles": "Cc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc(Cl)c(F)c4)CC3)c(Cl)c2)c(C)n1", "compound_inchikey": "QJJAWWTXNFNKHS-UHFFFAOYSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(3-chloro-4-(4-(4-chloro-3-fluorobenzyl)piperidin-1-yl)phenyl)-2,6-dimethylpyrimidin-4(3H)-one\nSMILES: Cc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc(Cl)c(F)c4)CC3)c(Cl)c2)c(C)n1\nTarget: P10635, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1449"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904356", "compound_smiles": "Cc1ccccc1NC(=O)Nc1ccc2c(c1)CCc1sc3ncnc(N)c3c1-2", "compound_inchikey": "DCTBPIBEQFLAOQ-UHFFFAOYSA-N", "target_uniprot": "Q9NWZ3", "target_gene": "IRAK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904356\nSMILES: Cc1ccccc1NC(=O)Nc1ccc2c(c1)CCc1sc3ncnc(N)c3c1-2\nTarget: IRAK4 (Q9NWZ3), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1450"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14737725", "compound_smiles": "CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2", "compound_inchikey": "OKXGDCPPSJAKPN-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14737725\nSMILES: CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1451"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "R-406", "compound_smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC", "compound_inchikey": "NHHQJBCNYHBUSI-UHFFFAOYSA-N", "target_uniprot": "Q9Y6R4", "activity_type": "Kd", "activity_value_nm": 840.0, "pchembl_value": 6.08, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "MAP3K4", "target_family": "kinase", "context_text": "Compound: R-406\nSMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC\nTarget: MAP3K4 (Q9Y6R4), kinase\nActivity: Kd = 840.0 nM (pChEMBL 6.08)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1452"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-(4-(Isopropylsulfonyl)phenyl)-3-(3-(4-((methylamino)methyl)phenyl)isoxazol-5-yl)pyrazin-2-carboxamide", "compound_smiles": "CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3NS(N)(=O)=O)on2)cc1", "compound_inchikey": "PDMDSDGFJTZNGJ-UHFFFAOYSA-N", "target_uniprot": "Q16790", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-(4-(Isopropylsulfonyl)phenyl)-3-(3-(4-((methylamino)methyl)phenyl)isoxazol-5-yl)pyrazin-2-carboxamide\nSMILES: CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3NS(N)(=O)=O)on2)cc1\nTarget: Q16790, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1453"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Flavopiridol", "compound_smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-UHFFFAOYSA-N", "target_uniprot": "Q6PHR2", "target_gene": "ULK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Flavopiridol\nSMILES: CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1\nTarget: ULK3 (Q6PHR2), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1454"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)nicotinic Acid", "compound_smiles": "CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1", "compound_inchikey": "LILGMDXLRPEBNH-HFZDXXHNSA-N", "target_uniprot": "P20701", "activity_type": "IC50", "activity_value_nm": 2.5, "pchembl_value": 8.6, "publication_year": 2010, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 6-((5S,9R)-9-(4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl)nicotinic Acid\nSMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1\nTarget: P20701, protein\nActivity: IC50 = 2.5 nM (pChEMBL 8.60)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1455"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-carboxylic acid (3-fluoro-5-pyridin-3-yl-phenyl)-amide", "compound_smiles": "COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cccnc3)c1)CC2", "compound_inchikey": "RRJLJKRFFRZRAF-UHFFFAOYSA-N", "target_uniprot": "P28482", "target_gene": "ERK2", "target_family": "kinase", "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-Methoxy-6-trifluoromethyl-2,3-dihydro-indole-1-carboxylic acid (3-fluoro-5-pyridin-3-yl-phenyl)-amide\nSMILES: COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cccnc3)c1)CC2\nTarget: ERK2 (P28482), kinase\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1456"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-(2-Chlorobenzyl)-N,2,2-trimethylbutanamide", "compound_smiles": "CCC(C)(C)C(=O)N(C)Cc1ccccc1Cl", "compound_inchikey": "NCWDVFHYPDVIGE-UHFFFAOYSA-N", "target_uniprot": "Q13546", "target_gene": "RIPK1", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(2-Chlorobenzyl)-N,2,2-trimethylbutanamide\nSMILES: CCC(C)(C)C(=O)N(C)Cc1ccccc1Cl\nTarget: RIPK1 (Q13546), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1457"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17509127", "compound_smiles": "COc1cc(NC(=O)C/C(C)=N/NC(=O)Cc2ccccc2)c(OC)cc1Cl", "compound_inchikey": "KXGTVCVXRSPMJH-YDZHTSKRSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17509127\nSMILES: COc1cc(NC(=O)C/C(C)=N/NC(=O)Cc2ccccc2)c(OC)cc1Cl\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1458"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "NBQX", "compound_smiles": "NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12", "compound_inchikey": "UQNAFPHGVPVTAL-UHFFFAOYSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Active against 3 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: NBQX\nSMILES: NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1nc(O)c(O)nc12\nTarget: P10635, protein\nContext: Active against 3 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1459"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "3-isopropyl-5-(2-(2-morpholinoethoxy)benzyl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one", "compound_smiles": "CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12", "compound_inchikey": "DQQIKKSUASWOMX-UHFFFAOYSA-N", "target_uniprot": "O95263", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2009, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-isopropyl-5-(2-(2-morpholinoethoxy)benzyl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one\nSMILES: CC(C)c1n[nH]c2c(=O)[nH]c(Cc3ccccc3OCCN3CCOCC3)nc12\nTarget: O95263, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1460"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "1-(5-(furan-2-yl)-3-(thiophen-2-yl)-4,5-dihydropyrazol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone", "compound_smiles": "CN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccco2)CC1", "compound_inchikey": "FYTITWWUAXVSGM-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(5-(furan-2-yl)-3-(thiophen-2-yl)-4,5-dihydropyrazol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone\nSMILES: CN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccco2)CC1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1461"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905382", "compound_smiles": "CCCC(=O)Nc1n[nH]c2nc3ccccc3cc12", "compound_inchikey": "OROAFGSTGRDOFR-UHFFFAOYSA-N", "target_uniprot": "Q16644", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905382\nSMILES: CCCC(=O)Nc1n[nH]c2nc3ccccc3cc12\nTarget: Q16644, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1462"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-Bromo-2-methyl-5-(((3R,5R)-1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one", "compound_smiles": "CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1", "compound_inchikey": "VZAFGXCWAWRULT-UONOGXRCSA-N", "target_uniprot": "Q92831", "activity_type": "Ki", "activity_value_nm": 1.259, "pchembl_value": 8.9, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-Bromo-2-methyl-5-(((3R,5R)-1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one\nSMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1\nTarget: Q92831, protein\nActivity: Ki = 1.3 nM (pChEMBL 8.90)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1463"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904673", "compound_smiles": "COc1cccc2c1Nc1cc(Nc3ccncc3)ccc1C(=O)N2", "compound_inchikey": "VKWVIEBXAPQKKA-UHFFFAOYSA-N", "target_uniprot": "Q9HBY8", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904673\nSMILES: COc1cccc2c1Nc1cc(Nc3ccncc3)ccc1C(=O)N2\nTarget: Q9HBY8, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1464"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Flavopiridol", "compound_smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-UHFFFAOYSA-N", "target_uniprot": "Q32MK0", "target_gene": "MLCK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Flavopiridol\nSMILES: CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1\nTarget: MLCK (Q32MK0), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1465"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SULFAMATE", "compound_smiles": "NS(=O)(=O)O", "compound_inchikey": "IIACRCGMVDHOTQ-UHFFFAOYSA-N", "target_uniprot": "Q16637", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SULFAMATE\nSMILES: NS(=O)(=O)O\nTarget: Q16637, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1466"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "A-674563", "compound_smiles": "Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12", "compound_inchikey": "BPNUQXPIQBZCMR-UHFFFAOYSA-N", "target_uniprot": "Q9H0K1", "target_gene": "SIK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: A-674563\nSMILES: Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12\nTarget: SIK2 (Q9H0K1), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1467"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-((2H-tetrazol-5-yl)methyl)-4-((R)-1-((trans)-8-(tert-butyl)-3-(3,5-dichlorophenyl)-2-oxo-1,4-diazaspiro[4.5]dec-3-en-1-yl)-3-methylbutyl)benzamide", "compound_smiles": "CC(C)C[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2", "compound_inchikey": "LEUFFUTXGPDLGG-CZWFEPJWSA-N", "target_uniprot": "P43220", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-((2H-tetrazol-5-yl)methyl)-4-((R)-1-((trans)-8-(tert-butyl)-3-(3,5-dichlorophenyl)-2-oxo-1,4-diazaspiro[4.5]dec-3-en-1-yl)-3-methylbutyl)benzamide\nSMILES: CC(C)C[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=N[C@]12CC[C@@H](C(C)(C)C)CC2\nTarget: P43220, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1468"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "1,1,1-Trifluoro-3-[(3-phenoxy-phenyl)-(3-trifluoromethoxy-benzyl)-amino]-propan-2-ol", "compound_smiles": "OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F", "compound_inchikey": "STUPFEVEXRNAEM-UHFFFAOYSA-N", "target_uniprot": "P11597", "activity_type": "IC50", "activity_value_nm": 1000.0, "pchembl_value": 6.0, "publication_year": 2002, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 1,1,1-Trifluoro-3-[(3-phenoxy-phenyl)-(3-trifluoromethoxy-benzyl)-amino]-propan-2-ol\nSMILES: OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F\nTarget: P11597, protein\nActivity: IC50 = 1000.0 nM (pChEMBL 6.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1469"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "CHIR-98014", "compound_smiles": "Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]", "compound_inchikey": "MDZCSIDIPDZWKL-UHFFFAOYSA-N", "target_uniprot": "P53671", "target_gene": "LIMK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: CHIR-98014\nSMILES: Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]\nTarget: LIMK2 (P53671), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1470"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID14719210", "compound_smiles": "CCCCn1c(/N=C/c2ccc(N(C)C)cc2)nc2ccccc21", "compound_inchikey": "UFDMBGHPPFXBAX-RCCKNPSSSA-N", "target_uniprot": "P08253", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14719210\nSMILES: CCCCn1c(/N=C/c2ccc(N(C)C)cc2)nc2ccccc21\nTarget: P08253, protein\nResult: Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1471"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "methyl 2-(3-oxo-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)-1H-benzo[d]imidazole-5-carboxylate", "compound_smiles": "COC(=O)c1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1", "compound_inchikey": "HEZGTATZCDHJOU-UHFFFAOYSA-N", "target_uniprot": "P49146", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2008, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: methyl 2-(3-oxo-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)-1H-benzo[d]imidazole-5-carboxylate\nSMILES: COC(=O)c1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1\nTarget: P49146, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1472"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(S)-2-((3-((3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)phenyl)-carbamoyl)isoquinolin-6-yl)oxy)acetic acid", "compound_smiles": "C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3cc(OCC(=O)O)ccc3cn2)c1", "compound_inchikey": "MQJLBEITYZONHV-AWEZNQCLSA-N", "target_uniprot": "Q13191", "activity_type": "IC50", "activity_value_nm": 301.0, "pchembl_value": 6.52, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-2-((3-((3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)phenyl)-carbamoyl)isoquinolin-6-yl)oxy)acetic acid\nSMILES: C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3cc(OCC(=O)O)ccc3cn2)c1\nTarget: Q13191, protein\nActivity: IC50 = 301.0 nM (pChEMBL 6.52)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1473"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID47198276", "compound_smiles": "CCCN1CCC(Nc2cc(OC)cc(OC)c2)CC1", "compound_inchikey": "JPXZWXZAHSVNBJ-UHFFFAOYSA-N", "target_uniprot": "P07550", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID47198276\nSMILES: CCCN1CCC(Nc2cc(OC)cc(OC)c2)CC1\nTarget: P07550, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1474"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26727005", "compound_smiles": "O=C(NNc1ccccc1F)c1ccccc1", "compound_inchikey": "MPOQIRAADPDYIU-UHFFFAOYSA-N", "target_uniprot": "P01215", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26727005\nSMILES: O=C(NNc1ccccc1F)c1ccccc1\nTarget: P01215, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1475"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24786387", "compound_smiles": "COc1cccc(NC(=O)Nc2cccnc2)c1", "compound_inchikey": "GKIAWSXZHIOODH-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24786387\nSMILES: COc1cccc(NC(=O)Nc2cccnc2)c1\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1476"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Tofacitinib", "compound_smiles": "CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12", "compound_inchikey": "UJLAWZDWDVHWOW-UHFFFAOYSA-N", "target_uniprot": "P51451", "target_gene": "BLK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Tofacitinib\nSMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12\nTarget: BLK (P51451), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1477"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "BMS-690514", "compound_smiles": "COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1", "compound_inchikey": "CSGQVNMSRKWUSH-IAGOWNOFSA-N", "target_uniprot": "P12268", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: BMS-690514\nSMILES: COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1\nTarget: P12268, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1478"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-{2-[4-Fluoro-2-(trifluoromethyl)phenoxy]ethyl}-7-(4-methyl-1H-imidazol-1-yl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione", "compound_smiles": "Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1", "compound_inchikey": "NSFZNVJVLSAVRN-UHFFFAOYSA-N", "target_uniprot": "P33261", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.5", "pchembl_value": 4.522878745280337, "publication_year": 2014, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-{2-[4-Fluoro-2-(trifluoromethyl)phenoxy]ethyl}-7-(4-methyl-1H-imidazol-1-yl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione\nSMILES: Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(F)cc2C(F)(F)F)C3=O)cn1\nTarget: P33261, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.5\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1479"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14743698", "compound_smiles": "Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2C)n1", "compound_inchikey": "VPAURCWRJDEYSV-UHFFFAOYSA-N", "target_uniprot": "P22736", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14743698\nSMILES: Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2C)n1\nTarget: P22736, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1480"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID57255751", "compound_smiles": "COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1", "compound_inchikey": "KKSHWVFSLVPIST-UHFFFAOYSA-N", "target_uniprot": "P27695", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID57255751\nSMILES: COc1ccc(C)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1\nTarget: P27695, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1481"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26661703", "compound_smiles": "CCOc1cc(/C=N/Nc2cc(C)nc(-n3nc(C)cc3C)n2)ccc1O", "compound_inchikey": "ZRWQBDNMCSPGLI-RGVLZGJSSA-N", "target_uniprot": "Q03431", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26661703\nSMILES: CCOc1cc(/C=N/Nc2cc(C)nc(-n3nc(C)cc3C)n2)ccc1O\nTarget: Q03431, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1482"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Afatinib", "compound_smiles": "CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1", "compound_inchikey": "ULXXDDBFHOBEHA-UHFFFAOYSA-N", "target_uniprot": "Q9Y2H9", "target_gene": "MAST1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Afatinib\nSMILES: CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1\nTarget: MAST1 (Q9Y2H9), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1483"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(2S)-1-(7-chloro-2-oxo-1-phenylhydro- quinazolin-4-yl)pyrrolidine-2- carboxylic acid::US11046691, Compound 195::US11084798, Cpd No 195::US11130759, Cpd. No. 195", "compound_smiles": "O=C(O)[C@@H]1CCCN1c1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12", "compound_inchikey": "AGVZPFXZWQZJFR-HNNXBMFYSA-N", "target_uniprot": "P31153", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 2, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2021, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (2S)-1-(7-chloro-2-oxo-1-phenylhydro- quinazolin-4-yl)pyrrolidine-2- carboxylic acid::US11046691, Compound 195::US11084798, Cpd No 195::US11130759, Cpd. No. 195\nSMILES: O=C(O)[C@@H]1CCCN1c1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12\nTarget: P31153, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 4 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1484"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "BI 2536", "compound_smiles": "CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", "compound_inchikey": "XQVVPGYIWAGRNI-UHFFFAOYSA-N", "target_uniprot": "O43283", "target_gene": "LZK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: BI 2536\nSMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1\nTarget: LZK (O43283), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1485"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(R)-8-(1-(3,5-difluorophenyl)pyrrolidin-2-yl)-6-(morpholine-4-carbonyl)-2-morpholino-4H-chromen-4-one", "compound_smiles": "O=C(c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CCOCC1", "compound_inchikey": "CPFXYHKMOTWOFK-XMMPIXPASA-N", "target_uniprot": "P48426", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (R)-8-(1-(3,5-difluorophenyl)pyrrolidin-2-yl)-6-(morpholine-4-carbonyl)-2-morpholino-4H-chromen-4-one\nSMILES: O=C(c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CCOCC1\nTarget: P48426, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1486"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "NVPiso", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", "compound_inchikey": "MWKSRKSEWLRPBL-UHFFFAOYSA-N", "target_uniprot": "Q6P2Q9", "activity_type": "Kd", "activity_value_nm": 552.75, "pchembl_value": 6.26, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NVPiso\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12\nTarget: Q6P2Q9, protein\nActivity: Kd = 552.8 nM (pChEMBL 6.26)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1487"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4258708", "compound_smiles": "CCOCC(=O)Nc1nc2ccc(C)cc2s1", "compound_inchikey": "KLYBZSFNZCMXPR-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4258708\nSMILES: CCOCC(=O)Nc1nc2ccc(C)cc2s1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1488"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "6-chloro-3-{[(1H-indazol-6-yl)amino]methyl}-1,2-dihydroquinolin-2-one::US9624175, Compound I-25", "compound_smiles": "O=c1[nH]c2ccc(Cl)cc2cc1CNc1ccc2cn[nH]c2c1", "compound_inchikey": "RNUMHONQTIYXJR-UHFFFAOYSA-N", "target_uniprot": "O75874", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 6-chloro-3-{[(1H-indazol-6-yl)amino]methyl}-1,2-dihydroquinolin-2-one::US9624175, Compound I-25\nSMILES: O=c1[nH]c2ccc(Cl)cc2cc1CNc1ccc2cn[nH]c2c1\nTarget: O75874, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1489"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "CANERTINIB DIHYDROCHLORIDE", "compound_smiles": "C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl", "compound_inchikey": "JZZFDCXSFTVOJY-UHFFFAOYSA-N", "target_uniprot": "P06213", "target_gene": "INSR", "target_family": "kinase", "num_active_targets": 4, "num_inactive_targets": 1, "active_context": "Known active against: ERBB3, EGFR, ERBB4", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: CANERTINIB DIHYDROCHLORIDE\nSMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1.Cl.Cl\nTarget: INSR (P06213), kinase\nContext: Known active against: ERBB3, EGFR, ERBB4\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1490"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "6-chloro-8-methyl-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid", "compound_smiles": "Cc1cc(Cl)cc2c(-c3ccccc3)c(C(=O)O)c(N3CCCCC3)nc12", "compound_inchikey": "GNZUTXQJDKZNGL-UHFFFAOYSA-N", "target_uniprot": "P05413", "activity_type": "Ki", "activity_value_nm": 100.0, "pchembl_value": 7.0, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 6-chloro-8-methyl-4-phenyl-2-(piperidin-1-yl)quinoline-3-carboxylic acid\nSMILES: Cc1cc(Cl)cc2c(-c3ccccc3)c(C(=O)O)c(N3CCCCC3)nc12\nTarget: P05413, protein\nActivity: Ki = 100.0 nM (pChEMBL 7.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1491"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "4-(6-Methoxynaphthalen-2-yl)isoquinoline", "compound_smiles": "COc1ccc2cc(-c3cncc4ccccc34)ccc2c1", "compound_inchikey": "SGBOBLSELUHWRG-UHFFFAOYSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(6-Methoxynaphthalen-2-yl)isoquinoline\nSMILES: COc1ccc2cc(-c3cncc4ccccc34)ccc2c1\nTarget: P10635, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1492"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Tofacitinib", "compound_smiles": "CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12", "compound_inchikey": "UJLAWZDWDVHWOW-UHFFFAOYSA-N", "target_uniprot": "P16234", "target_gene": "PDGFRA", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Tofacitinib\nSMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12\nTarget: PDGFRA (P16234), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1493"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "STAUROSPORINE", "compound_smiles": "CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4", "compound_inchikey": "HKSZLNNOFSGOKW-FYTWVXJKSA-N", "target_uniprot": "Q13554", "activity_type": "IC50", "activity_value_nm": 0.0599, "pchembl_value": 10.22, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "CAMK2B", "target_family": "kinase", "context_text": "Compound: STAUROSPORINE\nSMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4\nTarget: CAMK2B (Q13554), kinase\nActivity: IC50 = 0.1 nM (pChEMBL 10.22)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1494"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Phosphoric acid mono-[(R)-3-[4-(3-methyl-butoxy)-phenyl]-2-((Z)-octadec-9-enoylamino)-propyl] ester", "compound_smiles": "CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCCC(C)C)cc1", "compound_inchikey": "IZCBSRVXYMBWHV-FNFBAFLYSA-N", "target_uniprot": "Q92633", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2004, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Phosphoric acid mono-[(R)-3-[4-(3-methyl-butoxy)-phenyl]-2-((Z)-octadec-9-enoylamino)-propyl] ester\nSMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCCC(C)C)cc1\nTarget: Q92633, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1495"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-8-chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol hydrochloride", "compound_smiles": "CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1.Cl", "compound_inchikey": "OYCAEWMSOPMASE-XFULWGLBSA-N", "target_uniprot": "B2RXH2", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 3, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-8-chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol hydrochloride\nSMILES: CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1.Cl\nTarget: B2RXH2, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1496"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "3-(7-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl)propanoic acid", "compound_smiles": "O=C(O)CCc1c[nH]c2c(-c3noc(-c4ccc5c(c4)OCCO5)n3)cccc12", "compound_inchikey": "IWDZPIVYFOLEFD-UHFFFAOYSA-N", "target_uniprot": "Q99500", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2012, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(7-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1,2,4-oxadiazol-3-yl)-1H-indol-3-yl)propanoic acid\nSMILES: O=C(O)CCc1c[nH]c2c(-c3noc(-c4ccc5c(c4)OCCO5)n3)cccc12\nTarget: Q99500, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1497"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID50125986", "compound_smiles": "COC(=O)C1=C(C)N(CC2CC2)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1ccccc1", "compound_inchikey": "DQOMSZWDRBKRND-QFIPXVFZSA-N", "target_uniprot": "O00167", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID50125986\nSMILES: COC(=O)C1=C(C)N(CC2CC2)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1ccccc1\nTarget: O00167, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1498"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Brivanib", "compound_smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1", "compound_inchikey": "WCWUXEGQKLTGDX-UHFFFAOYSA-N", "target_uniprot": "Q02779", "target_gene": "MLK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Brivanib\nSMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1\nTarget: MLK2 (Q02779), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1499"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "CHEMBL1487843::US10383880, Example 32", "compound_smiles": "CN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O", "compound_inchikey": "SYCWYYGVBFXMIO-UHFFFAOYSA-N", "target_uniprot": "O15055", "activity_type": "EC50", "activity_value_nm": 100.0, "pchembl_value": 7.0, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: CHEMBL1487843::US10383880, Example 32\nSMILES: CN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O\nTarget: O15055, protein\nActivity: EC50 = 100.0 nM (pChEMBL 7.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1500"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "ORLISTAT", "compound_smiles": "CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O", "compound_inchikey": "AHLBNYSZXLDEJQ-FWEHEUNISA-N", "target_uniprot": "P16233", "activity_type": "IC50", "activity_value_nm": 1.57, "pchembl_value": 8.8, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: ORLISTAT\nSMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O\nTarget: P16233, protein\nActivity: IC50 = 1.6 nM (pChEMBL 8.80)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1501"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "3-tert-butyl-6-(4-(2,4,5-trifluorophenyl)oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine", "compound_smiles": "CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12", "compound_inchikey": "VNZJNPIWZYMGAO-UHFFFAOYSA-N", "target_uniprot": "P06239", "target_gene": "LCK", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Known active against: p38-alpha", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-tert-butyl-6-(4-(2,4,5-trifluorophenyl)oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridine\nSMILES: CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12\nTarget: LCK (P06239), kinase\nContext: Known active against: p38-alpha\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1502"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-((1-(2,2,2-trifluoroethyl)piperidin-4-yl)methyl)quinoxalin-6-amine", "compound_smiles": "COc1cc(OC)cc(N(CC2CCN(CC(F)(F)F)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", "compound_inchikey": "LDRPTUAJCNQUAA-UHFFFAOYSA-N", "target_uniprot": "P21802", "activity_type": "IC50", "activity_value_nm": 70.79, "pchembl_value": 7.15, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "FGFR2", "target_family": "kinase", "context_text": "Compound: N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-((1-(2,2,2-trifluoroethyl)piperidin-4-yl)methyl)quinoxalin-6-amine\nSMILES: COc1cc(OC)cc(N(CC2CCN(CC(F)(F)F)CC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1\nTarget: FGFR2 (P21802), kinase\nActivity: IC50 = 70.8 nM (pChEMBL 7.15)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1503"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "BRIVANIB", "compound_smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1", "compound_inchikey": "WCWUXEGQKLTGDX-LLVKDONJSA-N", "target_uniprot": "O94768", "target_gene": "DRAK2", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: BRIVANIB\nSMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1\nTarget: DRAK2 (O94768), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1504"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-methylisoxazole-5-carboxamide", "compound_smiles": "CN(C(=O)c1ccno1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1", "compound_inchikey": "IDGAWOHGRIKCMX-SRCQZFHVSA-N", "target_uniprot": "Q6V1X1", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-methylisoxazole-5-carboxamide\nSMILES: CN(C(=O)c1ccno1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1\nTarget: Q6V1X1, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1505"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-Phenyl-2-hydrobenzo[d]isothiazol-3-one", "compound_smiles": "O=c1c2ccccc2sn1-c1ccccc1", "compound_inchikey": "KDMQSUUXKLZVNU-UHFFFAOYSA-N", "target_uniprot": "O15492", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.5", "pchembl_value": 4.522878745280337, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-Phenyl-2-hydrobenzo[d]isothiazol-3-one\nSMILES: O=c1c2ccccc2sn1-c1ccccc1\nTarget: O15492, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.5\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1506"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "5-(4-amino-1-((4-phenyloxazol-5-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol", "compound_smiles": "Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2Cc1ocnc1-c1ccccc1", "compound_inchikey": "ICPHLXAHKNXIGM-UHFFFAOYSA-N", "target_uniprot": "P42338", "target_gene": "PIK3CB", "target_family": "kinase", "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Known active against: SRC, ABL1, HCK", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-(4-amino-1-((4-phenyloxazol-5-yl)methyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol\nSMILES: Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2Cc1ocnc1-c1ccccc1\nTarget: PIK3CB (P42338), kinase\nContext: Known active against: SRC, ABL1, HCK\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1507"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US10849883, Compound 34d", "compound_smiles": "C[C@@H](O)[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1", "compound_inchikey": "YZLUBNBZFJZECD-XIKOKIGWSA-N", "target_uniprot": "P00746", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US10849883, Compound 34d\nSMILES: C[C@@H](O)[C@H](NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)NCc1cccc(Cl)c1\nTarget: P00746, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1508"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "2-(1-Benzyl-2-oxo-5-(pyrrolidin-1-ylsulfonyl)indolin-3-ylidene)malononitrile", "compound_smiles": "N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21", "compound_inchikey": "COMPSSLDEBYAIL-UHFFFAOYSA-N", "target_uniprot": "P55212", "activity_type": "IC50", "activity_value_nm": 241.0, "pchembl_value": 6.62, "publication_year": 2009, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2-(1-Benzyl-2-oxo-5-(pyrrolidin-1-ylsulfonyl)indolin-3-ylidene)malononitrile\nSMILES: N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21\nTarget: P55212, protein\nActivity: IC50 = 241.0 nM (pChEMBL 6.62)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1509"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49734534", "compound_smiles": "COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)c1", "compound_inchikey": "HSUBKVBSABLWJN-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49734534\nSMILES: COc1cc(OC)cc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)c1\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1510"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "N-(adamantan-1-yl)-2-hydroxybenzamide", "compound_smiles": "O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1O", "compound_inchikey": "MZBXMYCYJNPYBX-UHFFFAOYSA-N", "target_uniprot": "P11142", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(adamantan-1-yl)-2-hydroxybenzamide\nSMILES: O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1O\nTarget: P11142, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1511"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "trans-4-[5-(4-Cyclopropanesulfonyl-piperazin-1-yl)-pyridin-2-yl]-3,4-dihydro-2H-quinoxaline-1-carboxylic acid(5-hydroxy-adamantan-2-yl)-amide", "compound_smiles": "O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21", "compound_inchikey": "UPRHNSFKNOMQKG-FYDKXEAPSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: trans-4-[5-(4-Cyclopropanesulfonyl-piperazin-1-yl)-pyridin-2-yl]-3,4-dihydro-2H-quinoxaline-1-carboxylic acid(5-hydroxy-adamantan-2-yl)-amide\nSMILES: O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21\nTarget: P08684, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1512"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24811139", "compound_smiles": "CN1C(=O)/C(=C/C=C2\\SCCN2C)N(C)C1=S", "compound_inchikey": "FVFBOOXTOBVBGN-XEQVNJCQSA-N", "target_uniprot": "P46063", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24811139\nSMILES: CN1C(=O)/C(=C/C=C2\\SCCN2C)N(C)C1=S\nTarget: P46063, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1513"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "GSK-461364", "compound_smiles": "C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F", "compound_inchikey": "ZHJGWYRLJUCMRT-QGZVFWFLSA-N", "target_uniprot": "P43686", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GSK-461364\nSMILES: C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F\nTarget: P43686, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1514"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "3-[({5-[1-(4-Methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazol-2-yl}sulfanyl)methyl]benzonitrile", "compound_smiles": "COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1", "compound_inchikey": "XUEHEOHRTKKVET-UHFFFAOYSA-N", "target_uniprot": "Q02750", "target_gene": "MEK1", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Known active against: GSK3B", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-[({5-[1-(4-Methoxyphenyl)-1H-benzimidazol-6-yl]-1,3,4-oxadiazol-2-yl}sulfanyl)methyl]benzonitrile\nSMILES: COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1\nTarget: MEK1 (Q02750), kinase\nContext: Known active against: GSK3B\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1515"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-N-((3R,4R)-3-fluoropiperidin-4-yl)-1H-indazol-3-amine", "compound_smiles": "Cc1cc(-c2cc3[nH]nc(N[C@@H]4CCNC[C@H]4F)c3cc2C2CC2)cc(C)n1", "compound_inchikey": "JUSJRQVEHUHMRQ-WOJBJXKFSA-N", "target_uniprot": "Q9NR96", "activity_type": "IC50", "activity_value_nm": 390.0, "pchembl_value": 6.41, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-N-((3R,4R)-3-fluoropiperidin-4-yl)-1H-indazol-3-amine\nSMILES: Cc1cc(-c2cc3[nH]nc(N[C@@H]4CCNC[C@H]4F)c3cc2C2CC2)cc(C)n1\nTarget: Q9NR96, protein\nActivity: IC50 = 390.0 nM (pChEMBL 6.41)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1516"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "BETA-CCM", "compound_smiles": "COC(=O)c1cc2c(cn1)[nH]c1ccccc12", "compound_inchikey": "UKHFPVCOXBJPIN-UHFFFAOYSA-N", "target_uniprot": "P48169", "activity_type": "Ki", "activity_value_nm": 1000.0, "pchembl_value": 6.0, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: BETA-CCM\nSMILES: COC(=O)c1cc2c(cn1)[nH]c1ccccc12\nTarget: P48169, protein\nActivity: Ki = 1000.0 nM (pChEMBL 6.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1517"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Neratinib", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C", "compound_inchikey": "JWNPDZNEKVCWMY-UHFFFAOYSA-N", "target_uniprot": "Q92772", "target_gene": "CDKL2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Neratinib\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C\nTarget: CDKL2 (Q92772), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1518"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Crizotinib", "compound_smiles": "CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl", "compound_inchikey": "KTEIFNKAUNYNJU-UHFFFAOYSA-N", "target_uniprot": "P51812", "target_gene": "RSK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Crizotinib\nSMILES: CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl\nTarget: RSK2 (P51812), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1519"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "1-(Amino{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}methylene)-3-(benzyl)urea Dihydrotrifluoroacetate", "compound_smiles": "N/C(=N\\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F", "compound_inchikey": "JQNCPAZRLLSTTQ-UHFFFAOYSA-N", "target_uniprot": "P08172", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(Amino{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}methylene)-3-(benzyl)urea Dihydrotrifluoroacetate\nSMILES: N/C(=N\\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F\nTarget: P08172, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1520"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "N-(3-(azepan-1-ylsulfonyl)-4-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide", "compound_smiles": "Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCCCCC1", "compound_inchikey": "ZHCSIBLDPZYQBH-UHFFFAOYSA-N", "target_uniprot": "Q16236", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(3-(azepan-1-ylsulfonyl)-4-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide\nSMILES: Cc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1S(=O)(=O)N1CCCCCC1\nTarget: Q16236, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1521"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(4-((5-(3-(furan-2-ylmethyl)-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxybenzyl)oxy)phenyl)acetamide", "compound_smiles": "COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1", "compound_inchikey": "QPNJPCYYDZIJJR-UHFFFAOYSA-N", "target_uniprot": "O15118", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 6, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(4-((5-(3-(furan-2-ylmethyl)-4-oxo-1,2,3,4-tetrahydroquinazolin-2-yl)-2-methoxybenzyl)oxy)phenyl)acetamide\nSMILES: COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(NC(C)=O)cc1\nTarget: O15118, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1522"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID24838748", "compound_smiles": "O=C(C1CCN(c2nc3ccc(Br)cc3s2)CC1)N1CCC2(CC1)OCCO2", "compound_inchikey": "PUYUEZYEZDGPGV-UHFFFAOYSA-N", "target_uniprot": "P42224", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 56 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3", "pchembl_value": 4.254144804826271, "publication_year": 2008, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24838748\nSMILES: O=C(C1CCN(c2nc3ccc(Br)cc3s2)CC1)N1CCC2(CC1)OCCO2\nTarget: P42224, protein\nResult: Best measurement: 56 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1523"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "RUXOLITINIB", "compound_smiles": "N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1", "compound_inchikey": "HFNKQEVNSGCOJV-OAHLLOKOSA-N", "target_uniprot": "P27448", "target_gene": "MARK3", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: RUXOLITINIB\nSMILES: N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1\nTarget: MARK3 (P27448), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1524"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "PARGYLINE", "compound_smiles": "C#CCN(C)Cc1ccccc1", "compound_inchikey": "DPWPWRLQFGFJFI-UHFFFAOYSA-N", "target_uniprot": "P07203", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 3, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: PARGYLINE\nSMILES: C#CCN(C)Cc1ccccc1\nTarget: P07203, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1525"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "2-[[3-(4-Pyridyl)-1H-indazol-5-yl]amino]benzonitrile", "compound_smiles": "N#Cc1ccccc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1", "compound_inchikey": "XUJXSBZAABPCMF-UHFFFAOYSA-N", "target_uniprot": "Q5S007", "activity_type": "IC50", "activity_value_nm": 4.0, "pchembl_value": 8.4, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "LRRK2", "target_family": "kinase", "context_text": "Compound: 2-[[3-(4-Pyridyl)-1H-indazol-5-yl]amino]benzonitrile\nSMILES: N#Cc1ccccc1Nc1ccc2[nH]nc(-c3ccncc3)c2c1\nTarget: LRRK2 (Q5S007), kinase\nActivity: IC50 = 4.0 nM (pChEMBL 8.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1526"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26730245", "compound_smiles": "Cc1ccc(N2C(=O)CC(N3CCSCC3)C2=O)c(C)c1", "compound_inchikey": "HBCVIEARGWEOGI-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26730245\nSMILES: Cc1ccc(N2C(=O)CC(N3CCSCC3)C2=O)c(C)c1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1527"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID16953371", "compound_smiles": "O=C1CN(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c2ccccc2N1", "compound_inchikey": "NURLKZGSTCGWDF-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID16953371\nSMILES: O=C1CN(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c2ccccc2N1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1528"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "XL-019", "compound_smiles": "O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1", "compound_inchikey": "ISOCDPQFIXDIMS-UHFFFAOYSA-N", "target_uniprot": "P25098", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: XL-019\nSMILES: O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1\nTarget: P25098, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1529"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4244744", "compound_smiles": "C/C(=N\\O)C(=O)NCc1ccccn1", "compound_inchikey": "WVORFKPUSXTJGQ-KPKJPENVSA-N", "target_uniprot": "P11940", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4244744\nSMILES: C/C(=N\\O)C(=O)NCc1ccccn1\nTarget: P11940, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1530"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-1-((6-methoxy-3,8-dimethyl-1H-pyrazolo[3,4-b]quinolin-4-yl)methyl)pyrrolidin-3-ol", "compound_smiles": "COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CC[C@@H](O)C3)c2c1", "compound_inchikey": "LPMLXYRXWMPONQ-GFCCVEGCSA-N", "target_uniprot": "Q13946", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-1-((6-methoxy-3,8-dimethyl-1H-pyrazolo[3,4-b]quinolin-4-yl)methyl)pyrrolidin-3-ol\nSMILES: COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CC[C@@H](O)C3)c2c1\nTarget: Q13946, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1531"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID7977584", "compound_smiles": "CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1", "compound_inchikey": "BAAPLUPRPGCAEE-UHFFFAOYSA-N", "target_uniprot": "P35236", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7977584\nSMILES: CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1\nTarget: P35236, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1532"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-(1-Benzyl-1H-indazol-5-ylamino)-5-[1-[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]-meth-(Z)-ylidene]-5,7-dihydro-pyrrolo[2,3-d]pyrimidin-6-one", "compound_smiles": "Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\\C(=O)Nc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c21", "compound_inchikey": "MDCWIVYFXQKDOP-HAHDFKILSA-N", "target_uniprot": "P04626", "activity_type": "IC50", "activity_value_nm": 100.0, "pchembl_value": 7.0, "publication_year": 2002, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "ERBB2", "target_family": "kinase", "context_text": "Compound: 4-(1-Benzyl-1H-indazol-5-ylamino)-5-[1-[3-methyl-5-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]-meth-(Z)-ylidene]-5,7-dihydro-pyrrolo[2,3-d]pyrimidin-6-one\nSMILES: Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\\C(=O)Nc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c21\nTarget: ERBB2 (P04626), kinase\nActivity: IC50 = 100.0 nM (pChEMBL 7.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1533"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49820515", "compound_smiles": "N=C1/C(=C/c2ccco2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12", "compound_inchikey": "YODWUKYAZCEQKL-CKIQPETLSA-N", "target_uniprot": "P01215", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49820515\nSMILES: N=C1/C(=C/c2ccco2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12\nTarget: P01215, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1534"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "NVPiso", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", "compound_inchikey": "MWKSRKSEWLRPBL-UHFFFAOYSA-N", "target_uniprot": "Q9NQS7", "activity_type": "Kd", "activity_value_nm": 204.47, "pchembl_value": 6.69, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NVPiso\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12\nTarget: Q9NQS7, protein\nActivity: Kd = 204.5 nM (pChEMBL 6.69)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1535"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "JNJ-7777120", "compound_smiles": "CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1", "compound_inchikey": "HUQJRYMLJBBEDO-UHFFFAOYSA-N", "target_uniprot": "Q96D53", "target_gene": "ADCK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: JNJ-7777120\nSMILES: CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1\nTarget: ADCK4 (Q96D53), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1536"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "1-((2S,4S)-4-(4-(3,4-difluorophenyl)-1H-1,2,3-triazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-4-phenylbutan-1-one", "compound_smiles": "O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)c(F)c3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1", "compound_inchikey": "DEQVLBIWXHYBPS-OFVILXPXSA-N", "target_uniprot": "Q9UHL4", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2012, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-((2S,4S)-4-(4-(3,4-difluorophenyl)-1H-1,2,3-triazol-1-yl)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl)-4-phenylbutan-1-one\nSMILES: O=C([C@@H]1C[C@H](n2cc(-c3ccc(F)c(F)c3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1\nTarget: Q9UHL4, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1537"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID22413032", "compound_smiles": "Cc1ccn(-c2cccc(-n3ccc(C)n3)n2)n1", "compound_inchikey": "RAIXXDUNEZBGDR-UHFFFAOYSA-N", "target_uniprot": "Q9HC29", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22413032\nSMILES: Cc1ccn(-c2cccc(-n3ccc(C)n3)n2)n1\nTarget: Q9HC29, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1538"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "BMS 509744", "compound_smiles": "COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1", "compound_inchikey": "ZHXNIYGJAOPMSO-UHFFFAOYSA-N", "target_uniprot": "Q08881", "target_gene": "ITK", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: BMS 509744\nSMILES: COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1\nTarget: ITK (Q08881), kinase\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1539"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "Rac-Ethyl 2-amino-7-hydroxy-4-p-tolyl-4H-chromene-3-carboxylate", "compound_smiles": "CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(C)cc1", "compound_inchikey": "IHRKBZGURKBWFR-UHFFFAOYSA-N", "target_uniprot": "P54132", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Rac-Ethyl 2-amino-7-hydroxy-4-p-tolyl-4H-chromene-3-carboxylate\nSMILES: CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(C)cc1\nTarget: P54132, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1540"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "3-(5-(4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl)-2-(trifluoromethyl)phenyl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione", "compound_smiles": "CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1", "compound_inchikey": "CLGRAWDGLMENOD-UHFFFAOYSA-N", "target_uniprot": "Q04759", "activity_type": "IC50", "activity_value_nm": 68.0, "pchembl_value": 7.17, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PRKCQ", "target_family": "kinase", "context_text": "Compound: 3-(5-(4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl)-2-(trifluoromethyl)phenyl)-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione\nSMILES: CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1\nTarget: PRKCQ (Q04759), kinase\nActivity: IC50 = 68.0 nM (pChEMBL 7.17)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1541"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "MMV1690154", "compound_smiles": "O=C(c1cc2c(s1)CCCCCC2)N1CCC2(CC1)OCCO2", "compound_inchikey": "SUIZUNVIMJKENG-UHFFFAOYSA-N", "target_uniprot": "P35236", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: MMV1690154\nSMILES: O=C(c1cc2c(s1)CCCCCC2)N1CCC2(CC1)OCCO2\nTarget: P35236, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1542"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol", "compound_smiles": "CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O", "compound_inchikey": "UPZUHYMBTUUPML-QPSCCSFWSA-N", "target_uniprot": "P16278", "activity_type": "IC50", "activity_value_nm": 125.0, "pchembl_value": 6.9, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol\nSMILES: CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O\nTarget: P16278, protein\nActivity: IC50 = 125.0 nM (pChEMBL 6.90)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1543"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(S)-1-[(2S,4S)-4-(1,3-dihydro-isoindole-2-carbonyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonitrile", "compound_smiles": "N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2Cc3ccccc3C2)CN1", "compound_inchikey": "HRRDDUUHRLZHKI-ULQDDVLXSA-N", "target_uniprot": "Q12884", "activity_type": "IC50", "activity_value_nm": 175.0, "pchembl_value": 6.76, "publication_year": 2006, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-1-[(2S,4S)-4-(1,3-dihydro-isoindole-2-carbonyl)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonitrile\nSMILES: N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2Cc3ccccc3C2)CN1\nTarget: Q12884, protein\nActivity: IC50 = 175.0 nM (pChEMBL 6.76)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1544"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17434007", "compound_smiles": "N=C1S/C(=C\\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1", "compound_inchikey": "JKKGUXPHBANSAW-RBCZPYDQSA-N", "target_uniprot": "P05067", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17434007\nSMILES: N=C1S/C(=C\\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1\nTarget: P05067, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1545"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(S)-(-)-5-(1-(1-(4-Fluorophenyl)ethyl)-1H-[1,2,3]triazolo-[4,5-c]quinolin-8-yl)benzo[d]oxazole", "compound_smiles": "C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21", "compound_inchikey": "BHKVSOQUPYXVRZ-AWEZNQCLSA-N", "target_uniprot": "Q00534", "target_gene": null, "target_family": null, "num_active_targets": 6, "num_inactive_targets": 1, "active_context": "Known active against: CLK4, CLK2, DYRK1A", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-(-)-5-(1-(1-(4-Fluorophenyl)ethyl)-1H-[1,2,3]triazolo-[4,5-c]quinolin-8-yl)benzo[d]oxazole\nSMILES: C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21\nTarget: Q00534, protein\nContext: Known active against: CLK4, CLK2, DYRK1A\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1546"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24820602", "compound_smiles": "O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1ccc(F)cc1", "compound_inchikey": "WQHQAQVHEREJDF-UHFFFAOYSA-N", "target_uniprot": "Q9Y253", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24820602\nSMILES: O=C(Nc1ncc2c(n1)-c1ccccc1OC2)c1ccc(F)cc1\nTarget: Q9Y253, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1547"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "N-((S)-1-(((1R,2R)-2-(benzyloxy)-1-cyanopropyl)amino)-3-(4-bromophenyl)-1-oxopropan-2-yl)-[1,1'-biphenyl]-4-carboxamide", "compound_smiles": "C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(-c2ccccc2)cc1", "compound_inchikey": "IKEUMUBQYMBDQV-YYSPBGNDSA-N", "target_uniprot": "P25774", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-((S)-1-(((1R,2R)-2-(benzyloxy)-1-cyanopropyl)amino)-3-(4-bromophenyl)-1-oxopropan-2-yl)-[1,1'-biphenyl]-4-carboxamide\nSMILES: C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(-c2ccccc2)cc1\nTarget: P25774, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1548"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904997", "compound_smiles": "O=C(NCC1CCCCC1)c1cc2c(-c3ccccc3)n[nH]c2s1", "compound_inchikey": "WYOMXSAYYXBPMN-UHFFFAOYSA-N", "target_uniprot": "P51955", "target_gene": "NEK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904997\nSMILES: O=C(NCC1CCCCC1)c1cc2c(-c3ccccc3)n[nH]c2s1\nTarget: NEK2 (P51955), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1549"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Flavopiridol", "compound_smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-UHFFFAOYSA-N", "target_uniprot": "P49674", "target_gene": "CSNK1E", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Flavopiridol\nSMILES: CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1\nTarget: CSNK1E (P49674), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1550"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4244432", "compound_smiles": "COc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)(=O)C2", "compound_inchikey": "GHWBFHGCWMTBRS-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4244432\nSMILES: COc1ccccc1C(=O)Nc1c2c(nn1-c1cccc(C)c1C)CS(=O)(=O)C2\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1551"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "1-(4-(6,7-dimethoxyquinolin-4-yloxy)-2-methoxyphenyl)-3-(1-(thiazol-2-yl)ethyl)urea", "compound_smiles": "COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1", "compound_inchikey": "SHPFDGWALWEPGS-UHFFFAOYSA-N", "target_uniprot": "Q00536", "target_gene": "PCTK1", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(4-(6,7-dimethoxyquinolin-4-yloxy)-2-methoxyphenyl)-3-(1-(thiazol-2-yl)ethyl)urea\nSMILES: COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1\nTarget: PCTK1 (Q00536), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1552"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "ISOBUTYLMETHYLXANTHINE", "compound_smiles": "CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21", "compound_inchikey": "APIXJSLKIYYUKG-UHFFFAOYSA-N", "target_uniprot": "Q07343", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 7, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: ISOBUTYLMETHYLXANTHINE\nSMILES: CC(C)Cn1c(=O)n(C)c(=O)c2nc[nH]c21\nTarget: Q07343, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1553"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "NVPiso", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", "compound_inchikey": "MWKSRKSEWLRPBL-UHFFFAOYSA-N", "target_uniprot": "Q9BVK6", "activity_type": "Kd", "activity_value_nm": 3.956, "pchembl_value": 8.4, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NVPiso\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12\nTarget: Q9BVK6, protein\nActivity: Kd = 4.0 nM (pChEMBL 8.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1554"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "3-(1-(4-chlorophenylcarbamoyl)-3-(pyridin-4-yl)piperidin-3-yl)propanoic acid", "compound_smiles": "O=C(O)CCC1(c2ccncc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1", "compound_inchikey": "JIXUFNPVCLBVDU-UHFFFAOYSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-(1-(4-chlorophenylcarbamoyl)-3-(pyridin-4-yl)piperidin-3-yl)propanoic acid\nSMILES: O=C(O)CCC1(c2ccncc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1\nTarget: P10635, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1555"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "PHA-665752", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1CN1CCCC1", "compound_inchikey": "OYONTEXKYJZFHA-UHFFFAOYSA-N", "target_uniprot": "P45984", "target_gene": "JNK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: PHA-665752\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCCC1CN1CCCC1\nTarget: JNK2 (P45984), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1556"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "3-Phenyl-2-thioxo-(1H)-thieno[3,2-d]pyrimidin-4-one", "compound_smiles": "O=c1c2sccc2[nH]c(=S)n1-c1ccccc1", "compound_inchikey": "HTRUBLMPPVBOHG-UHFFFAOYSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-Phenyl-2-thioxo-(1H)-thieno[3,2-d]pyrimidin-4-one\nSMILES: O=c1c2sccc2[nH]c(=S)n1-c1ccccc1\nTarget: Q99700, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1557"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17415415", "compound_smiles": "S=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1", "compound_inchikey": "VCGXWLPGCSGFOR-UHFFFAOYSA-N", "target_uniprot": "Q9Y2R2", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17415415\nSMILES: S=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1\nTarget: Q9Y2R2, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1558"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-[3-(methanesulfonamido)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]acetamide", "compound_smiles": "CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1", "compound_inchikey": "HIUHVDROHDSKTC-UHFFFAOYSA-N", "target_uniprot": "P54764", "target_gene": "EPHA4", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-[3-(methanesulfonamido)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]acetamide\nSMILES: CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1\nTarget: EPHA4 (P54764), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1559"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "TRICIRIBINE PHOSPHATE", "compound_smiles": "CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23", "compound_inchikey": "URLYINUFLXOMHP-HTVVRFAVSA-N", "target_uniprot": "P30085", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: TRICIRIBINE PHOSPHATE\nSMILES: CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23\nTarget: P30085, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1560"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "N-(4-phenylthiazol-2-yl)tetrahydrofuran-2-carboxamide", "compound_smiles": "O=C(Nc1nc(-c2ccccc2)cs1)C1CCCO1", "compound_inchikey": "ZNSBIKBRHAGHHC-UHFFFAOYSA-N", "target_uniprot": "Q92830", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(4-phenylthiazol-2-yl)tetrahydrofuran-2-carboxamide\nSMILES: O=C(Nc1nc(-c2ccccc2)cs1)C1CCCO1\nTarget: Q92830, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1561"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(S)-2-((S)-2-Amino-3-methyl-butyrylamino)-3-phenyl-propionic acid", "compound_smiles": "CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1", "compound_inchikey": "NGBKFLTYGSREKK-ANYOKISRSA-N", "target_uniprot": "P17655", "activity_type": "IC50", "activity_value_nm": 350.0, "pchembl_value": 6.46, "publication_year": 2008, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-2-((S)-2-Amino-3-methyl-butyrylamino)-3-phenyl-propionic acid\nSMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1\nTarget: P17655, protein\nActivity: IC50 = 350.0 nM (pChEMBL 6.46)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1562"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "US10364242, ARN16186", "compound_smiles": "CCCCc1ccc(OC2CC3CCC(C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1", "compound_inchikey": "KFNOXWKDOQOBKO-UHFFFAOYSA-N", "target_uniprot": "Q02083", "activity_type": "IC50", "activity_value_nm": 23.0, "pchembl_value": 7.64, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US10364242, ARN16186\nSMILES: CCCCc1ccc(OC2CC3CCC(C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1\nTarget: Q02083, protein\nActivity: IC50 = 23.0 nM (pChEMBL 7.64)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1563"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "6-(3-(Benzyloxy)phenyl)-5-(2-(methylsulfonyl)pyrimidin-4-yl)imidazo[2,1-b]thiazole", "compound_smiles": "CS(=O)(=O)c1nccc(-c2c(-c3cccc(OCc4ccccc4)c3)nc3sccn23)n1", "compound_inchikey": "DQOWVAQFOQHAFL-UHFFFAOYSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: ERBB4", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 6-(3-(Benzyloxy)phenyl)-5-(2-(methylsulfonyl)pyrimidin-4-yl)imidazo[2,1-b]thiazole\nSMILES: CS(=O)(=O)c1nccc(-c2c(-c3cccc(OCc4ccccc4)c3)nc3sccn23)n1\nTarget: P10635, protein\nContext: Known active against: ERBB4\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1564"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "CERITINIB", "compound_smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1", "compound_inchikey": "VERWOWGGCGHDQE-UHFFFAOYSA-N", "target_uniprot": "Q86TW2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: CERITINIB\nSMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1\nTarget: Q86TW2, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1565"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24836613", "compound_smiles": "Oc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1", "compound_inchikey": "GAKKRBBXFRSTSG-RCCKNPSSSA-N", "target_uniprot": "P28482", "target_gene": "ERK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24836613\nSMILES: Oc1cccc(/C=N/N(Cc2ccccc2)c2ccccc2)c1\nTarget: ERK2 (P28482), kinase\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1566"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID22401614", "compound_smiles": "CN(C(S)=Nc1ccc(Oc2ccccc2)cc1)c1ccc(O)cc1", "compound_inchikey": "IUNQWNQPBQOBMS-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22401614\nSMILES: CN(C(S)=Nc1ccc(Oc2ccccc2)cc1)c1ccc(O)cc1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1567"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "ENCORAFENIB", "compound_smiles": "COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1", "compound_inchikey": "CMJCXYNUCSMDBY-ZDUSSCGKSA-N", "target_uniprot": "P51159", "target_gene": null, "target_family": null, "num_active_targets": 14, "num_inactive_targets": 8, "active_context": "Known active against: LIMK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: ENCORAFENIB\nSMILES: COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1\nTarget: P51159, protein\nContext: Known active against: LIMK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1568"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID17504990", "compound_smiles": "NC(S)=NN=C1c2cc(S(=O)(=O)N3CCOCC3)ccc2-c2ccc(S(=O)(=O)N3CCOCC3)cc21", "compound_inchikey": "JCALOUXLTTVDSF-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 3, "num_sources": 1, "activity_description": "Best measurement: 14 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17504990\nSMILES: NC(S)=NN=C1c2cc(S(=O)(=O)N3CCOCC3)ccc2-c2ccc(S(=O)(=O)N3CCOCC3)cc21\nTarget: P10253, protein\nResult: Best measurement: 14 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 3 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1569"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(S)-4-(2-Chloro-phenyl)-6-methyl-2-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydro-pyridine-3-carboxylic acid ethyl ester", "compound_smiles": "CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl", "compound_inchikey": "ODRYSCQFUGFOSU-UHFFFAOYSA-N", "target_uniprot": "P25105", "activity_type": "IC50", "activity_value_nm": 2.0, "pchembl_value": 8.7, "publication_year": 1995, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-4-(2-Chloro-phenyl)-6-methyl-2-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydro-pyridine-3-carboxylic acid ethyl ester\nSMILES: CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl\nTarget: P25105, protein\nActivity: IC50 = 2.0 nM (pChEMBL 8.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1570"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID103904775", "compound_smiles": "Cc1nccn2c(-c3ccnc(NCC(C)(C)C(=O)O)n3)c(-c3ccc(F)cc3F)nc12", "compound_inchikey": "FXGYCYAFWHJUAS-UHFFFAOYSA-N", "target_uniprot": "Q5VT25", "target_gene": "MRCKA", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: JNK2, CSNK1D", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103904775\nSMILES: Cc1nccn2c(-c3ccnc(NCC(C)(C)C(=O)O)n3)c(-c3ccc(F)cc3F)nc12\nTarget: MRCKA (Q5VT25), kinase\nContext: Known active against: JNK2, CSNK1D\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1571"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22408348", "compound_smiles": "N#C/C(=C/c1cccs1)c1nc2ccccc2[nH]1", "compound_inchikey": "MDVSLHGZTWHJMW-NTMALXAHSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22408348\nSMILES: N#C/C(=C/c1cccs1)c1nc2ccccc2[nH]1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1572"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(5,6-dihydrothiazolo[2,3-c][1,2,4]triazol-3-yl)-3-methylbutanamide", "compound_smiles": "CC(C)CC(=O)Nc1nnc2n1CCS2", "compound_inchikey": "ONMIHAIKNBLEMB-UHFFFAOYSA-N", "target_uniprot": "Q9HBX9", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(5,6-dihydrothiazolo[2,3-c][1,2,4]triazol-3-yl)-3-methylbutanamide\nSMILES: CC(C)CC(=O)Nc1nnc2n1CCS2\nTarget: Q9HBX9, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1573"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(S)-1-(1-(5-Chloropyridin-2-yl)-1-(3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl)-2-phenylethyl)-3-cyclopentylurea", "compound_smiles": "O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1", "compound_inchikey": "DLEGYAJVPJEXJD-SANMLTNESA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.823908740944319, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-1-(1-(5-Chloropyridin-2-yl)-1-(3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl)-2-phenylethyl)-3-cyclopentylurea\nSMILES: O=C(NC1CCCC1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1\nTarget: P10635, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1574"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17509163", "compound_smiles": "CCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1", "compound_inchikey": "SZWONFPBJJTSOV-UHFFFAOYSA-N", "target_uniprot": "Q9Y2R2", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17509163\nSMILES: CCOc1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c([N+](=O)[O-])c1\nTarget: Q9Y2R2, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1575"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "GYKI-53655", "compound_smiles": "CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3", "compound_inchikey": "SMGACXZFVXKEAX-UHFFFAOYSA-N", "target_uniprot": "P37840", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Best measurement: 5 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GYKI-53655\nSMILES: CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3\nTarget: P37840, protein\nResult: Best measurement: 5 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1576"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(R)-6-(3-amino-3-methylpiperidin-1-yl)-5-(2-chloro-5-fluorobenzyl)-1-(3-hydroxypropyl)-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione hydrochloride", "compound_smiles": "Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(CCCO)c1=O", "compound_inchikey": "CEIFOMPAGWECHH-GNAFDRTKSA-N", "target_uniprot": "Q6V1X1", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-6-(3-amino-3-methylpiperidin-1-yl)-5-(2-chloro-5-fluorobenzyl)-1-(3-hydroxypropyl)-3-methyl-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione hydrochloride\nSMILES: Cl.Cn1c(=O)c2c(cc(N3CCC[C@@](C)(N)C3)n2Cc2cc(F)ccc2Cl)n(CCCO)c1=O\nTarget: Q6V1X1, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1577"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-Hydroxy-N'-(3-((2-(trifluoromethyl)benzyl)oxy)benzylidene)benzohydrazide", "compound_smiles": "O=C(N/N=C/c1cccc(OCc2ccccc2C(F)(F)F)c1)c1ccc(O)cc1", "compound_inchikey": "LOCXZTGIDRNOOL-LGJNPRDNSA-N", "target_uniprot": "Q9NYA1", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-Hydroxy-N'-(3-((2-(trifluoromethyl)benzyl)oxy)benzylidene)benzohydrazide\nSMILES: O=C(N/N=C/c1cccc(OCc2ccccc2C(F)(F)F)c1)c1ccc(O)cc1\nTarget: Q9NYA1, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1578"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4248370", "compound_smiles": "CN(Cc1ccccc1)C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O", "compound_inchikey": "KQABOGRAVOYUIU-UHFFFAOYSA-N", "target_uniprot": "P05067", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4248370\nSMILES: CN(Cc1ccccc1)C(=O)CCNC(=O)Cn1cnc2ccccc2c1=O\nTarget: P05067, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1579"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Sunitinib", "compound_smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C", "compound_inchikey": "WINHZLLDWRZWRT-UHFFFAOYSA-N", "target_uniprot": "Q15303", "target_gene": "ERBB4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Sunitinib\nSMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C\nTarget: ERBB4 (Q15303), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1580"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine", "compound_smiles": "COc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1", "compound_inchikey": "CQNPWELPYUQUKL-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Best measurement: 11 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 6-(2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine\nSMILES: COc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1\nTarget: P63092, protein\nResult: Best measurement: 11 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1581"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "3-Methyl-1-p-tolyl-1H-chromeno[4,3-c]pyrazol-4-one", "compound_smiles": "Cc1ccc(-n2nc(C)c3c(=O)oc4ccccc4c32)cc1", "compound_inchikey": "JLDMZWPPTDNQSP-UHFFFAOYSA-N", "target_uniprot": "O43570", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-Methyl-1-p-tolyl-1H-chromeno[4,3-c]pyrazol-4-one\nSMILES: Cc1ccc(-n2nc(C)c3c(=O)oc4ccccc4c32)cc1\nTarget: O43570, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1582"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "METHYLENE BLUE ANHYDROUS", "compound_smiles": "CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]", "compound_inchikey": "CXKWCBBOMKCUKX-UHFFFAOYSA-M", "target_uniprot": "P10636", "activity_type": "EC50", "activity_value_nm": 130.0, "pchembl_value": 6.89, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: METHYLENE BLUE ANHYDROUS\nSMILES: CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]\nTarget: P10636, protein\nActivity: EC50 = 130.0 nM (pChEMBL 6.89)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1583"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "1-(5-(2-(4-(thiazolo[4,5-b]pyridin-2-yloxy)phenoxy)ethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethanone", "compound_smiles": "CC(=O)N1CC2CN(CCOc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1", "compound_inchikey": "IDNQVNKCKNBLIA-UHFFFAOYSA-N", "target_uniprot": "P09960", "activity_type": "IC50", "activity_value_nm": 7.0, "pchembl_value": 8.15, "publication_year": 2012, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 1-(5-(2-(4-(thiazolo[4,5-b]pyridin-2-yloxy)phenoxy)ethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)ethanone\nSMILES: CC(=O)N1CC2CN(CCOc3ccc(Oc4nc5ncccc5s4)cc3)CC2C1\nTarget: P09960, protein\nActivity: IC50 = 7.0 nM (pChEMBL 8.15)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1584"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "4-((2-phenylhydrazono)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl)benzoic acid", "compound_smiles": "CC1(C)CCC(C)(C)c2cc(/C(=N\\Nc3ccccc3)c3ccc(C(=O)O)cc3)ccc21", "compound_inchikey": "OHCIQZINRHEJEM-JVCXMKTPSA-N", "target_uniprot": "P41235", "activity_type": "Ki", "activity_value_nm": 514.0, "pchembl_value": 6.29, "publication_year": 2005, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-((2-phenylhydrazono)(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl)benzoic acid\nSMILES: CC1(C)CCC(C)(C)c2cc(/C(=N\\Nc3ccccc3)c3ccc(C(=O)O)cc3)ccc21\nTarget: P41235, protein\nActivity: Ki = 514.0 nM (pChEMBL 6.29)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1585"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4258177", "compound_smiles": "CCSc1sccc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2", "compound_inchikey": "YSYHHDIBHHSZOH-UHFFFAOYSA-N", "target_uniprot": "P27695", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4258177\nSMILES: CCSc1sccc1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2\nTarget: P27695, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1586"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID22417002", "compound_smiles": "COc1cc(/C=C/C(=O)Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC", "compound_inchikey": "XUVZNPPCVXDJBP-BQYQJAHWSA-N", "target_uniprot": "P63096", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22417002\nSMILES: COc1cc(/C=C/C(=O)Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC\nTarget: P63096, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1587"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "1-(3-(1-(4-Chlorophenyl)cyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl)ethane-1,2-diol", "compound_smiles": "OCC(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12", "compound_inchikey": "PRJPNUKRHKIXDU-UHFFFAOYSA-N", "target_uniprot": "O75469", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(3-(1-(4-Chlorophenyl)cyclopropyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl)ethane-1,2-diol\nSMILES: OCC(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12\nTarget: O75469, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1588"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "N-(3-(4-(3,4-Dichlorophenyl)piperazin-1-yl)propyl)quinoline-2-carboxamide", "compound_smiles": "O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2n1", "compound_inchikey": "WYJMUIVDGILSRO-UHFFFAOYSA-N", "target_uniprot": "P31645", "activity_type": "IC50", "activity_value_nm": 273.0, "pchembl_value": 6.56, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-(3-(4-(3,4-Dichlorophenyl)piperazin-1-yl)propyl)quinoline-2-carboxamide\nSMILES: O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2n1\nTarget: P31645, protein\nActivity: IC50 = 273.0 nM (pChEMBL 6.56)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1589"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "N-(3-(4-(4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamoyl)-5-methoxyphenyl)-5-(thiophen-2-yl)nicotinamide", "compound_smiles": "CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(OC)c3)cc2C(F)(F)F)CC1", "compound_inchikey": "CPTHLCALGNOEEX-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(3-(4-(4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamoyl)-5-methoxyphenyl)-5-(thiophen-2-yl)nicotinamide\nSMILES: CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5cccs5)c4)cc(OC)c3)cc2C(F)(F)F)CC1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1590"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Ethyl 3,5-Dimethyl-4-((5-(trifluoromethyl)pyridin-2-yl)methyl)-1H-pyrrole-2-carboxylate", "compound_smiles": "CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cn2)c1C", "compound_inchikey": "FNUSTFZUGSYHQN-UHFFFAOYSA-N", "target_uniprot": "Q02127", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Ethyl 3,5-Dimethyl-4-((5-(trifluoromethyl)pyridin-2-yl)methyl)-1H-pyrrole-2-carboxylate\nSMILES: CCOC(=O)c1[nH]c(C)c(Cc2ccc(C(F)(F)F)cn2)c1C\nTarget: Q02127, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1591"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "CHIDAMIDE", "compound_smiles": "Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1", "compound_inchikey": "WXHHICFWKXDFOW-BJMVGYQFSA-N", "target_uniprot": "Q92769", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Active against 3 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: CHIDAMIDE\nSMILES: Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1\nTarget: Q92769, protein\nContext: Active against 3 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1592"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "NIFEDIPINE", "compound_smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]", "compound_inchikey": "HYIMSNHJOBLJNT-UHFFFAOYSA-N", "target_uniprot": "P41597", "activity_type": "Ki", "activity_value_nm": 847.0, "pchembl_value": 6.07, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NIFEDIPINE\nSMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]\nTarget: P41597, protein\nActivity: Ki = 847.0 nM (pChEMBL 6.07)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1593"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(4-(4-Fluorophenyl)piperazin-1-yl)(morpholino)methanone", "compound_smiles": "O=C(N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1", "compound_inchikey": "OVVCCYKSBNDQHR-UHFFFAOYSA-N", "target_uniprot": "Q9NUW8", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (4-(4-Fluorophenyl)piperazin-1-yl)(morpholino)methanone\nSMILES: O=C(N1CCOCC1)N1CCN(c2ccc(F)cc2)CC1\nTarget: Q9NUW8, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1594"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-(1-(5-methyl-1-(4-(N-thiazol-2-ylsulfamoyl)phenyl)-1H-1,2,3-triazol-4-yl)ethylidene)hydrazinecarbothioamide", "compound_smiles": "C/C(=N\\NC(N)=S)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C", "compound_inchikey": "RRKBFCHMSRWBJV-GIJQJNRQSA-N", "target_uniprot": "P00918", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.2", "pchembl_value": 4.2019453678426775, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(1-(5-methyl-1-(4-(N-thiazol-2-ylsulfamoyl)phenyl)-1H-1,2,3-triazol-4-yl)ethylidene)hydrazinecarbothioamide\nSMILES: C/C(=N\\NC(N)=S)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C\nTarget: P00918, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.2\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1595"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID26514506", "compound_smiles": "O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(C(F)(F)F)cc1", "compound_inchikey": "SGFVPNZYYLHQLB-UHFFFAOYSA-N", "target_uniprot": "P04406", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26514506\nSMILES: O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(C(F)(F)F)cc1\nTarget: P04406, protein\nResult: Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1596"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US9290451, 63", "compound_smiles": "CC(C)(NC(=O)c1ccc(N2CCCC2)c(OCC2CC2)n1)C1=NCCO1", "compound_inchikey": "GZSCMPGTPLQSFM-UHFFFAOYSA-N", "target_uniprot": "P21554", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US9290451, 63\nSMILES: CC(C)(NC(=O)c1ccc(N2CCCC2)c(OCC2CC2)n1)C1=NCCO1\nTarget: P21554, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1597"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "ESZOPICLONE", "compound_smiles": "CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1", "compound_inchikey": "GBBSUAFBMRNDJC-INIZCTEOSA-N", "target_uniprot": "P14867", "activity_type": "Ki", "activity_value_nm": 50.1, "pchembl_value": 7.3, "publication_year": 2008, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: ESZOPICLONE\nSMILES: CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1\nTarget: P14867, protein\nActivity: Ki = 50.1 nM (pChEMBL 7.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1598"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID104219251", "compound_smiles": "COc1ccc(-c2noc(CCC(=O)NCC3CCN(Cc4cccc(C)c4)CC3)n2)cc1", "compound_inchikey": "APHACUBILSTVKL-UHFFFAOYSA-N", "target_uniprot": "O75604", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID104219251\nSMILES: COc1ccc(-c2noc(CCC(=O)NCC3CCN(Cc4cccc(C)c4)CC3)n2)cc1\nTarget: O75604, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1599"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17413392", "compound_smiles": "Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1", "compound_inchikey": "ZQJTYJZLKBRKPC-UHFFFAOYSA-N", "target_uniprot": "P39748", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17413392\nSMILES: Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2Cl)c1\nTarget: P39748, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1600"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "841290-81-1", "compound_smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1", "compound_inchikey": "UXDRJPYSTZHIOE-UHFFFAOYSA-N", "target_uniprot": "Q6DT37", "target_gene": "DMPK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 841290-81-1\nSMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1\nTarget: DMPK2 (Q6DT37), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1601"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "GSK-690693", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-ZDUSSCGKSA-N", "target_uniprot": "P46734", "target_gene": "MEK3", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GSK-690693\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21\nTarget: MEK3 (P46734), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1602"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Brivanib", "compound_smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1", "compound_inchikey": "WCWUXEGQKLTGDX-UHFFFAOYSA-N", "target_uniprot": "Q99683", "target_gene": "ASK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Brivanib\nSMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1\nTarget: ASK1 (Q99683), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1603"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID846941", "compound_smiles": "COc1cccc(OCc2nnc(SCC(=O)NCc3ccco3)n2CCc2ccccc2)c1", "compound_inchikey": "IHNBXKAYRKYHJD-UHFFFAOYSA-N", "target_uniprot": "P05186", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID846941\nSMILES: COc1cccc(OCc2nnc(SCC(=O)NCc3ccco3)n2CCc2ccccc2)c1\nTarget: P05186, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1604"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "DESIPRAMINE", "compound_smiles": "CNCCCN1c2ccccc2CCc2ccccc21", "compound_inchikey": "HCYAFALTSJYZDH-UHFFFAOYSA-N", "target_uniprot": "Q01959", "activity_type": "Ki", "activity_value_nm": 0.49, "pchembl_value": 9.31, "publication_year": 2003, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: DESIPRAMINE\nSMILES: CNCCCN1c2ccccc2CCc2ccccc21\nTarget: Q01959, protein\nActivity: Ki = 0.5 nM (pChEMBL 9.31)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1605"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "1-(5-(5-Chloro-2-hydroxy-phenyl)-3-(4-methyl-phenyl)-4,5-dihydro-pyrazol-1-yl)ethanone-2-piperidine", "compound_smiles": "Cc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3cc(Cl)ccc3O)C2)cc1", "compound_inchikey": "VFMJZJXBURKBMB-UHFFFAOYSA-N", "target_uniprot": "P21397", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.841637507904751, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(5-(5-Chloro-2-hydroxy-phenyl)-3-(4-methyl-phenyl)-4,5-dihydro-pyrazol-1-yl)ethanone-2-piperidine\nSMILES: Cc1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3cc(Cl)ccc3O)C2)cc1\nTarget: P21397, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1606"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4263221", "compound_smiles": "Cc1ccc(-n2c(N)c(C(=O)N3CCOCC3)sc2=S)cc1", "compound_inchikey": "DYGKDHWVWSAGOQ-UHFFFAOYSA-N", "target_uniprot": "Q9Y253", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4263221\nSMILES: Cc1ccc(-n2c(N)c(C(=O)N3CCOCC3)sc2=S)cc1\nTarget: Q9Y253, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1607"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "IDELALISIB", "compound_smiles": "CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1", "compound_inchikey": "IFSDAJWBUCMOAH-HNNXBMFYSA-N", "target_uniprot": "P08069", "target_gene": "IGF1R", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: IDELALISIB\nSMILES: CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1\nTarget: IGF1R (P08069), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1608"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "MSC-4381", "compound_smiles": "CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12", "compound_inchikey": "FNBUZGRPJLEIMO-UHFFFAOYSA-N", "target_uniprot": "P46098", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: MSC-4381\nSMILES: CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12\nTarget: P46098, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1609"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Veranamine", "compound_smiles": "Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2", "compound_inchikey": "YBGLIPYAJPOYAD-UHFFFAOYSA-N", "target_uniprot": "P35462", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Veranamine\nSMILES: Cc1nccc2c1C(C)(C)Nc1cc(Br)ccc1-2\nTarget: P35462, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1610"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22410429", "compound_smiles": "CC(c1nc(O)c2ccccc2n1)N(C)c1ccc2ccccc2c1", "compound_inchikey": "PSNFTTTZTCDDON-UHFFFAOYSA-N", "target_uniprot": "P10828", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22410429\nSMILES: CC(c1nc(O)c2ccccc2n1)N(C)c1ccc2ccccc2c1\nTarget: P10828, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1611"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "3-((4-(dimethylamino)naphthalen-1-yl)methylene)-4-methylindolin-2-one", "compound_smiles": "Cc1cccc2c1/C(=C/c1ccc(N(C)C)c3ccccc13)C(=O)N2", "compound_inchikey": "ZGNHCIFASHEGAU-AQTBWJFISA-N", "target_uniprot": "Q9UM73", "target_gene": "ALK", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: FLT3, RET", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-((4-(dimethylamino)naphthalen-1-yl)methylene)-4-methylindolin-2-one\nSMILES: Cc1cccc2c1/C(=C/c1ccc(N(C)C)c3ccccc13)C(=O)N2\nTarget: ALK (Q9UM73), kinase\nContext: Known active against: FLT3, RET\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1612"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(S)-2-chloro-9-(1-(4-(2,2-difluoroethoxy)pyridin-2-yl)ethyl)-9H-purin-6-amine", "compound_smiles": "C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21", "compound_inchikey": "MMMUNMQNRGXDNZ-ZETCQYMHSA-N", "target_uniprot": "O60658", "activity_type": "IC50", "activity_value_nm": 10.0, "pchembl_value": 8.0, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-2-chloro-9-(1-(4-(2,2-difluoroethoxy)pyridin-2-yl)ethyl)-9H-purin-6-amine\nSMILES: C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21\nTarget: O60658, protein\nActivity: IC50 = 10.0 nM (pChEMBL 8.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1613"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "N-(5-(3-(furan-2-yl)allylidene)-4-oxo-2-thioxothiazolidin-3-yl)benzenesulfonamide", "compound_smiles": "O=C1/C(=C/C=C/c2ccco2)SC(=S)N1NS(=O)(=O)c1ccccc1", "compound_inchikey": "YIUMXULORVBWLL-SPGDJUBISA-N", "target_uniprot": "P23743", "activity_type": "IC50", "activity_value_nm": 600.0, "pchembl_value": 6.22, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-(5-(3-(furan-2-yl)allylidene)-4-oxo-2-thioxothiazolidin-3-yl)benzenesulfonamide\nSMILES: O=C1/C(=C/C=C/c2ccco2)SC(=S)N1NS(=O)(=O)c1ccccc1\nTarget: P23743, protein\nActivity: IC50 = 600.0 nM (pChEMBL 6.22)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1614"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "937174-76-0", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-UHFFFAOYSA-N", "target_uniprot": "Q9Y2K2", "target_gene": "QSK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 937174-76-0\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21\nTarget: QSK (Q9Y2K2), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1615"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "NVPiso", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", "compound_inchikey": "MWKSRKSEWLRPBL-UHFFFAOYSA-N", "target_uniprot": "Q00796", "activity_type": "Kd", "activity_value_nm": 56.5, "pchembl_value": 7.25, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NVPiso\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12\nTarget: Q00796, protein\nActivity: Kd = 56.5 nM (pChEMBL 7.25)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1616"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID862397", "compound_smiles": "COc1ccc(CNc2oc(-c3cccc4ccccc34)nc2C#N)cc1", "compound_inchikey": "XVJROJCRXOOIIO-UHFFFAOYSA-N", "target_uniprot": "Q9Y239", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID862397\nSMILES: COc1ccc(CNc2oc(-c3cccc4ccccc34)nc2C#N)cc1\nTarget: Q9Y239, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1617"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Divaric acid", "compound_smiles": "CCCc1cc(O)cc(O)c1C(=O)O", "compound_inchikey": "RIVVNGIVVYEIRS-UHFFFAOYSA-N", "target_uniprot": "P17706", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.7", "pchembl_value": 4.698970004336019, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Divaric acid\nSMILES: CCCc1cc(O)cc(O)c1C(=O)O\nTarget: P17706, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.7\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1618"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(1R,2R)-2-(4-(5-(3-cyano-4-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)cyclopropanecarboxylic acid", "compound_smiles": "Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1", "compound_inchikey": "UTNBQROSKIERML-RBUKOAKNSA-N", "target_uniprot": "O95136", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (1R,2R)-2-(4-(5-(3-cyano-4-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)cyclopropanecarboxylic acid\nSMILES: Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1\nTarget: O95136, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1619"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID17415697", "compound_smiles": "CCN(CC)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1", "compound_inchikey": "YQTIQQVVQNOCPZ-UHFFFAOYSA-N", "target_uniprot": "Q13148", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 9, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID17415697\nSMILES: CCN(CC)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1\nTarget: Q13148, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1620"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "NALTREXONE", "compound_smiles": "O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5", "compound_inchikey": "DQCKKXVULJGBQN-XFWGSAIBSA-N", "target_uniprot": "P43405", "target_gene": "SYK", "target_family": "kinase", "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: NALTREXONE\nSMILES: O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5\nTarget: SYK (P43405), kinase\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1621"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID843476", "compound_smiles": "O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1", "compound_inchikey": "NDSGBWBSYKPKKT-UHFFFAOYSA-N", "target_uniprot": "O75604", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID843476\nSMILES: O=S(=O)(NC1CC1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1\nTarget: O75604, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1622"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24810566", "compound_smiles": "CCN1C=C/C(=C/c2ccc3ccccc3[n+]2C)c2ccc(C)cc21", "compound_inchikey": "RORIJCSRDCVUQX-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24810566\nSMILES: CCN1C=C/C(=C/c2ccc3ccccc3[n+]2C)c2ccc(C)cc21\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1623"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "CHEMBL1236095::US11208696, Example 3", "compound_smiles": "CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2", "compound_inchikey": "JFOAJUGFHDCBJJ-UHFFFAOYSA-N", "target_uniprot": "P11362", "target_gene": "FGFR1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: CHEMBL1236095::US11208696, Example 3\nSMILES: CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2\nTarget: FGFR1 (P11362), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1624"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24807108", "compound_smiles": "CCOC(=O)/C(C#N)=C/c1ccc(N2CCCCC2)cc1", "compound_inchikey": "GBAPKZNVMQWAOT-NTCAYCPXSA-N", "target_uniprot": "B2RXH2", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24807108\nSMILES: CCOC(=O)/C(C#N)=C/c1ccc(N2CCCCC2)cc1\nTarget: B2RXH2, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1625"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(2-(1-(3-ethoxy-4-methoxybenzyl)piperidin-4-ylamino)benzo[d]oxazol-5-yl)benzenesulfonamide", "compound_smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC", "compound_inchikey": "FPAJMJGGDZGJPZ-UHFFFAOYSA-N", "target_uniprot": "P30874", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(2-(1-(3-ethoxy-4-methoxybenzyl)piperidin-4-ylamino)benzo[d]oxazol-5-yl)benzenesulfonamide\nSMILES: CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC\nTarget: P30874, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1626"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "8-(Benzo[d][1,3]dioxol-5-yl)-4-(3-methoxybenzyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one", "compound_smiles": "COc1cccc(CN2CCOc3cc(-c4ccc5c(c4)OCO5)ccc3C2=O)c1", "compound_inchikey": "LNNPRCWSSTYSSW-UHFFFAOYSA-N", "target_uniprot": "Q9UKE5", "target_gene": "TNIK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 8-(Benzo[d][1,3]dioxol-5-yl)-4-(3-methoxybenzyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one\nSMILES: COc1cccc(CN2CCOc3cc(-c4ccc5c(c4)OCO5)ccc3C2=O)c1\nTarget: TNIK (Q9UKE5), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1627"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24782254", "compound_smiles": "Cc1cccc(C)c1NC(=S)N/N=C/c1c(Cl)cccc1Cl", "compound_inchikey": "AQKZEEVMXFZKIY-DJKKODMXSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24782254\nSMILES: Cc1cccc(C)c1NC(=S)N/N=C/c1c(Cl)cccc1Cl\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1628"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "US10214492, Example 169::US11292767, Example 169", "compound_smiles": "Cn1ncc2cccc(-n3nc(COC(C)(C)C(=O)O)cc3-c3cccc(OCC4CC4)c3)c21", "compound_inchikey": "FONZUQWVRMLNBH-UHFFFAOYSA-N", "target_uniprot": "O15427", "activity_type": "IC50", "activity_value_nm": 12.2, "pchembl_value": 7.91, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US10214492, Example 169::US11292767, Example 169\nSMILES: Cn1ncc2cccc(-n3nc(COC(C)(C)C(=O)O)cc3-c3cccc(OCC4CC4)c3)c21\nTarget: O15427, protein\nActivity: IC50 = 12.2 nM (pChEMBL 7.91)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1629"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "547757-23-3", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl", "compound_inchikey": "MIDKPVLYXNLFGZ-UHFFFAOYSA-N", "target_uniprot": "Q9UIK4", "target_gene": "DAPK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 547757-23-3\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl\nTarget: DAPK2 (Q9UIK4), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1630"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "Pyridine-3-sulfonic acid [3-(4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]-amide", "compound_smiles": "O=C(c1c(F)ccc(NS(=O)(=O)c2cccnc2)c1F)c1c[nH]c2nccc(Cl)c12", "compound_inchikey": "UGHOYILAXQCULM-UHFFFAOYSA-N", "target_uniprot": "P11712", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Pyridine-3-sulfonic acid [3-(4-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]-amide\nSMILES: O=C(c1c(F)ccc(NS(=O)(=O)c2cccnc2)c1F)c1c[nH]c2nccc(Cl)c12\nTarget: P11712, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1631"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "2-methyl-4-(oxazolo[4,5-b]pyridin-2-yl)aniline", "compound_smiles": "Cc1cc(-c2nc3ncccc3o2)ccc1N", "compound_inchikey": "XBBSNWDUAULUOZ-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-methyl-4-(oxazolo[4,5-b]pyridin-2-yl)aniline\nSMILES: Cc1cc(-c2nc3ncccc3o2)ccc1N\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1632"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(R)-2-methyl-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline", "compound_smiles": "Cc1ccc2cc(CCN3CCC[C@H]3C)ccc2n1", "compound_inchikey": "CGOSLGDEUKJOJV-CQSZACIVSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.1", "pchembl_value": 4.067717496342033, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (R)-2-methyl-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline\nSMILES: Cc1ccc2cc(CCN3CCC[C@H]3C)ccc2n1\nTarget: Q12809, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.1\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1633"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "US11339151, Example 32", "compound_smiles": "CC(O)C(=O)N(CC#N)CCN1CCC(c2noc3cc(F)ccc23)CC1", "compound_inchikey": "CPXNIAPBZOOTGJ-UHFFFAOYSA-N", "target_uniprot": "P14416", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US11339151, Example 32\nSMILES: CC(O)C(=O)N(CC#N)CCN1CCC(c2noc3cc(F)ccc23)CC1\nTarget: P14416, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1634"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17412599", "compound_smiles": "COc1ccc(C(=O)NN=C(S)NC2CCCCC2)cc1OC", "compound_inchikey": "UMBMNHIANPTDOF-UHFFFAOYSA-N", "target_uniprot": "Q00975", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17412599\nSMILES: COc1ccc(C(=O)NN=C(S)NC2CCCCC2)cc1OC\nTarget: Q00975, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1635"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Neratinib", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C", "compound_inchikey": "JWNPDZNEKVCWMY-UHFFFAOYSA-N", "target_uniprot": "P37023", "target_gene": "ACVRL1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Neratinib\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C\nTarget: ACVRL1 (P37023), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1636"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "(S)-2-fluoro-5-methyl-4-(methyl(1-(thiazol-4-ylmethyl)pyrrolidin-3-yl)amino)-N-(thiazol-4-yl)benzenesulfonamide::US10246453, Example 140::US10815229, Example 140", "compound_smiles": "Cc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1N(C)[C@H]1CCN(Cc2cscn2)C1", "compound_inchikey": "VPMFTZHGMWVYLA-HNNXBMFYSA-N", "target_uniprot": "Q14524", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-2-fluoro-5-methyl-4-(methyl(1-(thiazol-4-ylmethyl)pyrrolidin-3-yl)amino)-N-(thiazol-4-yl)benzenesulfonamide::US10246453, Example 140::US10815229, Example 140\nSMILES: Cc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1N(C)[C@H]1CCN(Cc2cscn2)C1\nTarget: Q14524, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1637"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14728107", "compound_smiles": "Cc1nn(Cc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)c(C)c1Br", "compound_inchikey": "OTOOVFDIROSTTJ-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14728107\nSMILES: Cc1nn(Cc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)c(C)c1Br\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1638"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "3-(1H-Indol-2-yl)-1-(1-methylsulfonyl-4- piperidyl)pyrazolo[3,4-d]pyrimidin-4-amine::US10844067, Example 2::US11661423, Example 2", "compound_smiles": "CS(=O)(=O)N1CCC(n2nc(-c3cc4ccccc4[nH]3)c3c(N)ncnc32)CC1", "compound_inchikey": "JRIKXAWUIRWPQH-UHFFFAOYSA-N", "target_uniprot": "P35968", "target_gene": "VEGFR2", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: RET", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-(1H-Indol-2-yl)-1-(1-methylsulfonyl-4- piperidyl)pyrazolo[3,4-d]pyrimidin-4-amine::US10844067, Example 2::US11661423, Example 2\nSMILES: CS(=O)(=O)N1CCC(n2nc(-c3cc4ccccc4[nH]3)c3c(N)ncnc32)CC1\nTarget: VEGFR2 (P35968), kinase\nContext: Known active against: RET\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1639"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "841290-81-1", "compound_smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1", "compound_inchikey": "UXDRJPYSTZHIOE-UHFFFAOYSA-N", "target_uniprot": "Q9Y2H9", "target_gene": "MAST1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 841290-81-1\nSMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1\nTarget: MAST1 (Q9Y2H9), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1640"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", "compound_inchikey": "ZCCPLJOKGAACRT-UHFFFAOYSA-N", "target_uniprot": "Q6FI81", "activity_type": "Kd", "activity_value_nm": 67.28, "pchembl_value": 7.17, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C\nTarget: Q6FI81, protein\nActivity: Kd = 67.3 nM (pChEMBL 7.17)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1641"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "CIRTUVIVINT", "compound_smiles": "CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1", "compound_inchikey": "BQWWOBKMDWACGC-UHFFFAOYSA-N", "target_uniprot": "Q92630", "activity_type": "IC50", "activity_value_nm": 2.0, "pchembl_value": 8.7, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "DYRK2", "target_family": "kinase", "context_text": "Compound: CIRTUVIVINT\nSMILES: CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1\nTarget: DYRK2 (Q92630), kinase\nActivity: IC50 = 2.0 nM (pChEMBL 8.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1642"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "BMS-345541", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1", "compound_inchikey": "PSPFQEBFYXJZEV-UHFFFAOYSA-N", "target_uniprot": "Q9UQ88", "activity_type": "Kd", "activity_value_nm": 390.0, "pchembl_value": 6.41, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "CDC2L2", "target_family": "kinase", "context_text": "Compound: BMS-345541\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1\nTarget: CDC2L2 (Q9UQ88), kinase\nActivity: Kd = 390.0 nM (pChEMBL 6.41)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1643"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "N-(5-((6,7-Dimethoxyquinolin-4-yl)oxy)pyridin-2-yl)-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide", "compound_smiles": "COc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ccncc5)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC", "compound_inchikey": "JZUVVTPSJAHDMJ-UHFFFAOYSA-N", "target_uniprot": "Q9NZJ5", "activity_type": "IC50", "activity_value_nm": 42.0, "pchembl_value": 7.38, "publication_year": 2015, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-(5-((6,7-Dimethoxyquinolin-4-yl)oxy)pyridin-2-yl)-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide\nSMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ccncc5)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC\nTarget: Q9NZJ5, protein\nActivity: IC50 = 42.0 nM (pChEMBL 7.38)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1644"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4254536", "compound_smiles": "COc1ccc(-c2nc3scc(-c4ccccc4)n3n2)cc1", "compound_inchikey": "MCAZWYQPWRTUNO-UHFFFAOYSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4254536\nSMILES: COc1ccc(-c2nc3scc(-c4ccccc4)n3n2)cc1\nTarget: P42858, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1645"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-Hydroxy-5-phenylbenzoic acid", "compound_smiles": "O=C(O)c1cc(-c2ccccc2)ccc1O", "compound_inchikey": "LGERKUYJCZOBTB-UHFFFAOYSA-N", "target_uniprot": "P00374", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.319379381312206, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-Hydroxy-5-phenylbenzoic acid\nSMILES: O=C(O)c1cc(-c2ccccc2)ccc1O\nTarget: P00374, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1646"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "TAK-733", "compound_smiles": "Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21", "compound_inchikey": "RCLQNICOARASSR-SECBINFHSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 6, "active_context": "Known active against: MEK2, MEK1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: TAK-733\nSMILES: Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21\nTarget: P18054, protein\nContext: Known active against: MEK2, MEK1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1647"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(E)-6-(but-2-en-1-yl)-4-(4-(2-hydroxypropan-2-yl)-2,5-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-7(6H)-one::US10183009, Example 119", "compound_smiles": "C/C=C/Cn1cc(-c2cc(OC)c(C(C)(C)O)cc2OC)c2cc(C)[nH]c2c1=O", "compound_inchikey": "QVMOJFHRHLLSOT-BQYQJAHWSA-N", "target_uniprot": "Q8IZX4", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (E)-6-(but-2-en-1-yl)-4-(4-(2-hydroxypropan-2-yl)-2,5-dimethoxyphenyl)-2-methyl-1H-pyrrolo[2,3-c]pyridin-7(6H)-one::US10183009, Example 119\nSMILES: C/C=C/Cn1cc(-c2cc(OC)c(C(C)(C)O)cc2OC)c2cc(C)[nH]c2c1=O\nTarget: Q8IZX4, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1648"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Flavopiridol", "compound_smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-UHFFFAOYSA-N", "target_uniprot": "Q8IVW4", "target_gene": "CDKL3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Flavopiridol\nSMILES: CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1\nTarget: CDKL3 (Q8IVW4), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1649"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "N-(1-(3-chlorobenzyl)piperidin-4-yl)-5-(1H-pyrazol-3-yl)-1H-pyrrolo [2,3-b]pyridin-4-amine", "compound_smiles": "Clc1cccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)c1", "compound_inchikey": "XYSYZLCAYWRFHN-UHFFFAOYSA-N", "target_uniprot": "P52333", "target_gene": "JAK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(1-(3-chlorobenzyl)piperidin-4-yl)-5-(1H-pyrazol-3-yl)-1H-pyrrolo [2,3-b]pyridin-4-amine\nSMILES: Clc1cccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)c1\nTarget: JAK3 (P52333), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1650"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "US10202350, Example 72::US10214492, Example 72::US11292767, Example 72", "compound_smiles": "CNc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2Cc2ccccc2Cl)c1", "compound_inchikey": "GYRKVCJUPRUJEH-UHFFFAOYSA-N", "target_uniprot": "O15427", "activity_type": "IC50", "activity_value_nm": 220.0, "pchembl_value": 6.66, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US10202350, Example 72::US10214492, Example 72::US11292767, Example 72\nSMILES: CNc1cccc(-c2cc(COC(C)(C)C(=O)O)nn2Cc2ccccc2Cl)c1\nTarget: O15427, protein\nActivity: IC50 = 220.0 nM (pChEMBL 6.66)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1651"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(S)-5-(1-(4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-(tert-butyl)-4-(2-(1,1-dioxidothiomorpholino)ethoxy)pyridazin-3(2H)-one", "compound_smiles": "C[C@@H](c1cnn(C(C)(C)C)c(=O)c1OCCN1CCS(=O)(=O)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21", "compound_inchikey": "XSXCJDIOBXMDKV-INIZCTEOSA-N", "target_uniprot": "P42338", "activity_type": "Ki", "activity_value_nm": 5.012, "pchembl_value": 8.3, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PIK3CB", "target_family": "kinase", "context_text": "Compound: (S)-5-(1-(4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-(tert-butyl)-4-(2-(1,1-dioxidothiomorpholino)ethoxy)pyridazin-3(2H)-one\nSMILES: C[C@@H](c1cnn(C(C)(C)C)c(=O)c1OCCN1CCS(=O)(=O)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21\nTarget: PIK3CB (P42338), kinase\nActivity: Ki = 5.0 nM (pChEMBL 8.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1652"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(S)-14-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-2,13-dioxo-6,9-dioxa-3,12-diazatetradecane-1-sulfonic acid", "compound_smiles": "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)CS(=O)(=O)O)c1nnc(C)n1-2", "compound_inchikey": "ITOTWAQMJPBHEG-NRFANRHFSA-N", "target_uniprot": "O60885", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-14-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-2,13-dioxo-6,9-dioxa-3,12-diazatetradecane-1-sulfonic acid\nSMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)CS(=O)(=O)O)c1nnc(C)n1-2\nTarget: O60885, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1653"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "937174-76-0", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-UHFFFAOYSA-N", "target_uniprot": "Q32MK0", "target_gene": "MLCK", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 937174-76-0\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21\nTarget: MLCK (Q32MK0), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1654"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "US11420958, Ex. No. 181", "compound_smiles": "CC(C)c1c(-c2ccnc3n[nH]cc23)[nH]c2ccc(-c3nccs3)cc12", "compound_inchikey": "KQSIZXSUUFBVNR-UHFFFAOYSA-N", "target_uniprot": "Q9NR97", "activity_type": "IC50", "activity_value_nm": 36.0, "pchembl_value": 7.44, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US11420958, Ex. No. 181\nSMILES: CC(C)c1c(-c2ccnc3n[nH]cc23)[nH]c2ccc(-c3nccs3)cc12\nTarget: Q9NR97, protein\nActivity: IC50 = 36.0 nM (pChEMBL 7.44)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1655"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "MOLIBRESIB", "compound_smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21", "compound_inchikey": "AAAQFGUYHFJNHI-SFHVURJKSA-N", "target_uniprot": "P11172", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: MOLIBRESIB\nSMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21\nTarget: P11172, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1656"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-Isopinocampheyl-(5,6-di-p-tolylpyridazin-3-yl)-sulfonamide", "compound_smiles": "Cc1ccc(-c2cc(S(=O)(=O)NC3CC4CC(C3C)C4(C)C)nnc2-c2ccc(C)cc2)cc1", "compound_inchikey": "USRBJBHGHUIIHV-UHFFFAOYSA-N", "target_uniprot": "P34972", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-Isopinocampheyl-(5,6-di-p-tolylpyridazin-3-yl)-sulfonamide\nSMILES: Cc1ccc(-c2cc(S(=O)(=O)NC3CC4CC(C3C)C4(C)C)nnc2-c2ccc(C)cc2)cc1\nTarget: P34972, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1657"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-Bromo-2-methyl-5-(((3R,5R)-1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one", "compound_smiles": "CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1", "compound_inchikey": "VZAFGXCWAWRULT-UONOGXRCSA-N", "target_uniprot": "Q12830", "activity_type": "Ki", "activity_value_nm": 130.0, "pchembl_value": 6.89, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-Bromo-2-methyl-5-(((3R,5R)-1-methyl-5-phenylpiperidin-3-yl)amino)pyridazin-3(2H)-one\nSMILES: CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1\nTarget: Q12830, protein\nActivity: Ki = 130.0 nM (pChEMBL 6.89)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1658"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "6-((4-methylpyrimidin-2-ylthio)methyl)-4-oxo-4H-pyran-3-yl benzoate", "compound_smiles": "Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccccc3)co2)n1", "compound_inchikey": "ICIIACBRZKBEKZ-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 6-((4-methylpyrimidin-2-ylthio)methyl)-4-oxo-4H-pyran-3-yl benzoate\nSMILES: Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccccc3)co2)n1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1659"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Afatinib", "compound_smiles": "CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1", "compound_inchikey": "ULXXDDBFHOBEHA-UHFFFAOYSA-N", "target_uniprot": "Q8NFD2", "target_gene": "ANKK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Afatinib\nSMILES: CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1\nTarget: ANKK1 (Q8NFD2), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1660"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "1,2-bis(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)ethene", "compound_smiles": "Cc1cc2nc(/C=C/c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C", "compound_inchikey": "JAWGKAWMDVYUQA-AATRIKPKSA-N", "target_uniprot": "Q8IUX4", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1,2-bis(5,6-dimethyl-1H-benzo[d]imidazol-2-yl)ethene\nSMILES: Cc1cc2nc(/C=C/c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C\nTarget: Q8IUX4, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1661"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Neratinib", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C", "compound_inchikey": "JWNPDZNEKVCWMY-UHFFFAOYSA-N", "target_uniprot": "Q6DT37", "target_gene": "DMPK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Neratinib\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C\nTarget: DMPK2 (Q6DT37), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1662"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1-phenyl-2-(4-(trifluoromethyl)benzylthio)-1H-imidazole", "compound_smiles": "FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1", "compound_inchikey": "BLFXIQOXFXUXCT-UHFFFAOYSA-N", "target_uniprot": "P11940", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 4, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-phenyl-2-(4-(trifluoromethyl)benzylthio)-1H-imidazole\nSMILES: FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1\nTarget: P11940, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1663"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(S,E)-3-(6-(2-(2-chloro-6-fluorophenyl)prop-1-enyl)-4-(2-(2-hydroxyethoxy)-5-(trifluoromethyl)pyridin-3-ylsulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)propanoic acid", "compound_smiles": "C/C(=C\\c1ccc2c(c1)N(S(=O)(=O)c1c(OCCO)nn3c1CCCC3)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl", "compound_inchikey": "HPQYNFQULKCPRB-POLXVDLBSA-N", "target_uniprot": "O75469", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S,E)-3-(6-(2-(2-chloro-6-fluorophenyl)prop-1-enyl)-4-(2-(2-hydroxyethoxy)-5-(trifluoromethyl)pyridin-3-ylsulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)propanoic acid\nSMILES: C/C(=C\\c1ccc2c(c1)N(S(=O)(=O)c1c(OCCO)nn3c1CCCC3)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl\nTarget: O75469, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1664"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID85146996", "compound_smiles": "Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(Cl)cc3)CC(=O)N12", "compound_inchikey": "VDANWUIZWUZMIF-CHRXXPTBSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID85146996\nSMILES: Cc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)N(Cc3ccc(Cl)cc3)CC(=O)N12\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1665"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "547757-23-3", "compound_smiles": "Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl", "compound_inchikey": "MIDKPVLYXNLFGZ-UHFFFAOYSA-N", "target_uniprot": "O14757", "target_gene": "CHEK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 547757-23-3\nSMILES: Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.Cl\nTarget: CHEK1 (O14757), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1666"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4245039", "compound_smiles": "N#CCSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1", "compound_inchikey": "VACVUWMDFGQCIU-UHFFFAOYSA-N", "target_uniprot": "Q99816", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4245039\nSMILES: N#CCSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1\nTarget: Q99816, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1667"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "DABRAFENIB", "compound_smiles": "CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1", "compound_inchikey": "BFSMGDJOXZAERB-UHFFFAOYSA-N", "target_uniprot": "Q6JQN1", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: DABRAFENIB\nSMILES: CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1\nTarget: Q6JQN1, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1668"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "US9120812, 211", "compound_smiles": "CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc3c2C(=O)N(CCOC)CC(C)(C)O3)cc1F", "compound_inchikey": "YQBFFXRLHSZVST-UHFFFAOYSA-N", "target_uniprot": "P27986", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: MTOR", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US9120812, 211\nSMILES: CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)nc3c2C(=O)N(CCOC)CC(C)(C)O3)cc1F\nTarget: P27986, protein\nContext: Known active against: MTOR\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1669"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "10-(4-Methoxyphenyl)-2-morpholino-4H-naphtho[2,3-e][1,3]oxazin-4-one", "compound_smiles": "COc1ccc(-c2c3ccccc3cc3c(=O)cc(N4CCOCC4)oc23)cc1", "compound_inchikey": "IQUGIKIYSFPJHS-UHFFFAOYSA-N", "target_uniprot": "P42338", "target_gene": "PIK3CB", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2016, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 10-(4-Methoxyphenyl)-2-morpholino-4H-naphtho[2,3-e][1,3]oxazin-4-one\nSMILES: COc1ccc(-c2c3ccccc3cc3c(=O)cc(N4CCOCC4)oc23)cc1\nTarget: PIK3CB (P42338), kinase\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1670"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "GSK-2636771", "compound_smiles": "Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F", "compound_inchikey": "XTKLTGBKIDQGQL-UHFFFAOYSA-N", "target_uniprot": "P21709", "target_gene": "EPHA1", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GSK-2636771\nSMILES: Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F\nTarget: EPHA1 (P21709), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1671"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID103905156", "compound_smiles": "N#Cc1ncc2nc1OCC(O)C(O)COc1ccc(Cl)cc1NC(=O)N2", "compound_inchikey": "RIDCOBPCGROHQY-UHFFFAOYSA-N", "target_uniprot": "O96017", "target_gene": "CHEK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905156\nSMILES: N#Cc1ncc2nc1OCC(O)C(O)COc1ccc(Cl)cc1NC(=O)N2\nTarget: CHEK2 (O96017), kinase\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1672"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID26732449", "compound_smiles": "CCOC(=O)/C=C/CN(C(=O)OC(C)(C)C)S(=O)(=O)N1CC=CC1", "compound_inchikey": "DCYYBHPSZRLMCJ-CMDGGOBGSA-N", "target_uniprot": "P46063", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26732449\nSMILES: CCOC(=O)/C=C/CN(C(=O)OC(C)(C)C)S(=O)(=O)N1CC=CC1\nTarget: P46063, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1673"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "1-(4-fluorobutyl)-2-oxo-N-(pyridin-3-yl)-1,2-dihydro-1,8-naphthyridine-3-carboxamide", "compound_smiles": "O=C(Nc1cccnc1)c1cc2cccnc2n(CCCCF)c1=O", "compound_inchikey": "QLMOVRNMEMQKBF-UHFFFAOYSA-N", "target_uniprot": "P34972", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(4-fluorobutyl)-2-oxo-N-(pyridin-3-yl)-1,2-dihydro-1,8-naphthyridine-3-carboxamide\nSMILES: O=C(Nc1cccnc1)c1cc2cccnc2n(CCCCF)c1=O\nTarget: P34972, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1674"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "2-(2-Bromo-phenyl)-benzo[d][1,3]oxazin-4-one", "compound_smiles": "O=c1oc(-c2ccccc2Br)nc2ccccc12", "compound_inchikey": "RYRROGBSEYPKTN-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(2-Bromo-phenyl)-benzo[d][1,3]oxazin-4-one\nSMILES: O=c1oc(-c2ccccc2Br)nc2ccccc12\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1675"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(3Z)-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-2-one", "compound_smiles": "O=C1Nc2ccccc2/C1=C/c1ccc[nH]1", "compound_inchikey": "SEZFNTZQMWJIAI-FLIBITNWSA-N", "target_uniprot": "O94768", "activity_type": "Kd", "activity_value_nm": 353.0, "pchembl_value": 6.45, "publication_year": 2008, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "DRAK2", "target_family": "kinase", "context_text": "Compound: (3Z)-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indol-2-one\nSMILES: O=C1Nc2ccccc2/C1=C/c1ccc[nH]1\nTarget: DRAK2 (O94768), kinase\nActivity: Kd = 353.0 nM (pChEMBL 6.45)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1676"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "NVPiso", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", "compound_inchikey": "MWKSRKSEWLRPBL-UHFFFAOYSA-N", "target_uniprot": "Q9Y266", "activity_type": "Kd", "activity_value_nm": 511.4, "pchembl_value": 6.29, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NVPiso\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12\nTarget: Q9Y266, protein\nActivity: Kd = 511.4 nM (pChEMBL 6.29)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1677"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-[5-[(2-oxooxazolidin-3-yl)methyl]-3-pyridyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile", "compound_smiles": "N#Cc1cccc2c1OCC(c1cncc(CN3CCOC3=O)c1)O2", "compound_inchikey": "MWTPYVIPXYCVFA-UHFFFAOYSA-N", "target_uniprot": "P15538", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.5", "pchembl_value": 4.522878745280337, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-[5-[(2-oxooxazolidin-3-yl)methyl]-3-pyridyl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile\nSMILES: N#Cc1cccc2c1OCC(c1cncc(CN3CCOC3=O)c1)O2\nTarget: P15538, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.5\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1678"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "N-{(S)-2-(4-Acetylamino-phenyl)-1-[2-(4-methoxy-phenylamino)-ethylcarbamoyl]-ethyl}-3-methyl-benzamide", "compound_smiles": "COc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1", "compound_inchikey": "WVRIPDPILFUOBB-SANMLTNESA-N", "target_uniprot": "P07711", "activity_type": "Ki", "activity_value_nm": 23.0, "pchembl_value": 7.64, "publication_year": 2005, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: N-{(S)-2-(4-Acetylamino-phenyl)-1-[2-(4-methoxy-phenylamino)-ethylcarbamoyl]-ethyl}-3-methyl-benzamide\nSMILES: COc1ccc(NCCNC(=O)[C@H](Cc2ccc(NC(C)=O)cc2)NC(=O)c2cccc(C)c2)cc1\nTarget: P07711, protein\nActivity: Ki = 23.0 nM (pChEMBL 7.64)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1679"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "3-[4-(2-Fluoro-phenyl)-piperazin-1-ylmethyl]-1H-pyrrolo[2,3-b]pyridine", "compound_smiles": "Fc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1", "compound_inchikey": "OOKNJSVAHXTYKL-UHFFFAOYSA-N", "target_uniprot": "P35367", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2001, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-[4-(2-Fluoro-phenyl)-piperazin-1-ylmethyl]-1H-pyrrolo[2,3-b]pyridine\nSMILES: Fc1ccccc1N1CCN(Cc2c[nH]c3ncccc23)CC1\nTarget: P35367, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1680"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(6-(1H-indol-4-yl)-1H-indazol-4-yl)cyclopropanecarboxamide", "compound_smiles": "O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)C1CC1", "compound_inchikey": "NREOZWPOBWZLGL-UHFFFAOYSA-N", "target_uniprot": "P11309", "target_gene": "PIM1", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: PIK3CD", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(6-(1H-indol-4-yl)-1H-indazol-4-yl)cyclopropanecarboxamide\nSMILES: O=C(Nc1cc(-c2cccc3[nH]ccc23)cc2[nH]ncc12)C1CC1\nTarget: PIM1 (P11309), kinase\nContext: Known active against: PIK3CD\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1681"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", "compound_inchikey": "ZCCPLJOKGAACRT-UHFFFAOYSA-N", "target_uniprot": "Q8TB61", "activity_type": "Kd", "activity_value_nm": 21.77, "pchembl_value": 7.66, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C\nTarget: Q8TB61, protein\nActivity: Kd = 21.8 nM (pChEMBL 7.66)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1682"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID121284655", "compound_smiles": "CCCc1nc2c(C)cc(Br)cn2c1Cc1ccsc1", "compound_inchikey": "FEXALKNDXQXMPA-UHFFFAOYSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID121284655\nSMILES: CCCc1nc2c(C)cc(Br)cn2c1Cc1ccsc1\nTarget: Q99700, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1683"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "DNDI1416988", "compound_smiles": "Cc1ccc(C(=N)NOC(=O)c2ccco2)cc1", "compound_inchikey": "ZDEZEPUNRRREQN-UHFFFAOYSA-N", "target_uniprot": "P39748", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: DNDI1416988\nSMILES: Cc1ccc(C(=N)NOC(=O)c2ccco2)cc1\nTarget: P39748, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1684"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "OLAPARIB", "compound_smiles": "O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1", "compound_inchikey": "FDLYAMZZIXQODN-UHFFFAOYSA-N", "target_uniprot": "Q8N3A8", "activity_type": "IC50", "activity_value_nm": 240.0, "pchembl_value": 6.62, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: OLAPARIB\nSMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1\nTarget: Q8N3A8, protein\nActivity: IC50 = 240.0 nM (pChEMBL 6.62)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1685"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(3-(3-(aminomethyl)azetidine-1-carbonyl)-1-methyl-1H-pyrazol-4-yl)-2'-(cyclopropylmethylamino)-2,4'-bipyridine-6-carboxamide", "compound_smiles": "Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)N2CC(CN)C2)n1", "compound_inchikey": "XRSFBZLLOZFCNN-UHFFFAOYSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: IRAK4", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(3-(3-(aminomethyl)azetidine-1-carbonyl)-1-methyl-1H-pyrazol-4-yl)-2'-(cyclopropylmethylamino)-2,4'-bipyridine-6-carboxamide\nSMILES: Cn1cc(NC(=O)c2cccc(-c3ccnc(NCC4CC4)c3)n2)c(C(=O)N2CC(CN)C2)n1\nTarget: Q12809, protein\nContext: Known active against: IRAK4\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1686"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "N-(2-((4-(6-(3-Methoxyphenyl)imidazo[2,1-b]thiazol-5-yl)pyrimidin-2-yl)amino)ethyl)-4-(trifluoromethyl)benzenesulfonamide", "compound_smiles": "COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1", "compound_inchikey": "ZDXCHNZCVKMKQZ-UHFFFAOYSA-N", "target_uniprot": "Q15759", "activity_type": "IC50", "activity_value_nm": 120.0, "pchembl_value": 6.92, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "p38-beta", "target_family": "kinase", "context_text": "Compound: N-(2-((4-(6-(3-Methoxyphenyl)imidazo[2,1-b]thiazol-5-yl)pyrimidin-2-yl)amino)ethyl)-4-(trifluoromethyl)benzenesulfonamide\nSMILES: COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C(F)(F)F)cc3)n2)c1\nTarget: p38-beta (Q15759), kinase\nActivity: IC50 = 120.0 nM (pChEMBL 6.92)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1687"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Neratinib", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C", "compound_inchikey": "JWNPDZNEKVCWMY-UHFFFAOYSA-N", "target_uniprot": "Q9BX84", "target_gene": "TRPM6", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Neratinib\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C\nTarget: TRPM6 (Q9BX84), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1688"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Tofacitinib", "compound_smiles": "CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12", "compound_inchikey": "UJLAWZDWDVHWOW-UHFFFAOYSA-N", "target_uniprot": "P0C264", "target_gene": "SgK110", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Tofacitinib\nSMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12\nTarget: SgK110 (P0C264), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1689"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(N-(adamantan-1-yl)-6-hexanamide)-L-ido-1-deoxynojirimycin", "compound_smiles": "O=C(CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)NC12CC3CC(CC(C3)C1)C2", "compound_inchikey": "XWORIPUWULNBFL-ZCRDLLLKSA-N", "target_uniprot": "P04062", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(N-(adamantan-1-yl)-6-hexanamide)-L-ido-1-deoxynojirimycin\nSMILES: O=C(CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)NC12CC3CC(CC(C3)C1)C2\nTarget: P04062, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1690"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "US9926281, Compound 46", "compound_smiles": "Cc1ccc(Cl)cc1N1CCN(C(=O)CCC2(c3cccnc3)NC(=O)NC2=O)CC1", "compound_inchikey": "RZKMGBZGSSSFLL-UHFFFAOYSA-N", "target_uniprot": "P08253", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US9926281, Compound 46\nSMILES: Cc1ccc(Cl)cc1N1CCN(C(=O)CCC2(c3cccnc3)NC(=O)NC2=O)CC1\nTarget: P08253, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1691"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "2-(2-(3-hydroxyphenylamino)pyrimidin-4-ylamino)benzamide", "compound_smiles": "NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1", "compound_inchikey": "QHPKKGUGRGRSGA-UHFFFAOYSA-N", "target_uniprot": "P53350", "activity_type": "IC50", "activity_value_nm": 730.0, "pchembl_value": 6.14, "publication_year": 2007, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PLK1", "target_family": "kinase", "context_text": "Compound: 2-(2-(3-hydroxyphenylamino)pyrimidin-4-ylamino)benzamide\nSMILES: NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1\nTarget: PLK1 (P53350), kinase\nActivity: IC50 = 730.0 nM (pChEMBL 6.14)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1692"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "ZAPRINAST", "compound_smiles": "CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1", "compound_inchikey": "REZGGXNDEMKIQB-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: ZAPRINAST\nSMILES: CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1693"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "(Z)-4-Amino-but-2-enoic acid", "compound_smiles": "NC/C=C\\C(=O)O", "compound_inchikey": "FMKJUUQOYOHLTF-UPHRSURJSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (Z)-4-Amino-but-2-enoic acid\nSMILES: NC/C=C\\C(=O)O\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1694"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905103", "compound_smiles": "CC(C)(C)c1n[nH]c2c1C(c1ccccc1F)C(C#N)=C(N)O2", "compound_inchikey": "SAVYFZRLWUDEDV-UHFFFAOYSA-N", "target_uniprot": "Q9HBY8", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905103\nSMILES: CC(C)(C)c1n[nH]c2c1C(c1ccccc1F)C(C#N)=C(N)O2\nTarget: Q9HBY8, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1695"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24823824", "compound_smiles": "O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)nc(S)n1c3ccccc3nc21", "compound_inchikey": "QYJWKZILKVHCOR-UHFFFAOYSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24823824\nSMILES: O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)nc(S)n1c3ccccc3nc21\nTarget: Q99700, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1696"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "3-(6-amino-5-(3- methylisoxazol-5- yl)pyridin-3-yl)-N-((1- hydroxycyclopropyl) methyl)-4- methylbenzenesulfon- amide trifluoroacetic acid salt::US10112926, Example 19.10", "compound_smiles": "Cc1cc(-c2cc(-c3cc(S(=O)(=O)NCC4(O)CC4)ccc3C)cnc2N)on1", "compound_inchikey": "PDXZRWGUWIWZGB-UHFFFAOYSA-N", "target_uniprot": "Q8NEB9", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: PIK3CG, PIK3CD", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-(6-amino-5-(3- methylisoxazol-5- yl)pyridin-3-yl)-N-((1- hydroxycyclopropyl) methyl)-4- methylbenzenesulfon- amide trifluoroacetic acid salt::US10112926, Example 19.10\nSMILES: Cc1cc(-c2cc(-c3cc(S(=O)(=O)NCC4(O)CC4)ccc3C)cnc2N)on1\nTarget: Q8NEB9, protein\nContext: Known active against: PIK3CG, PIK3CD\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1697"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-(4-(5-(hydroxymethyl)isoxazol-3-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid", "compound_smiles": "O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1", "compound_inchikey": "DGWKKXZJRYOKLQ-UHFFFAOYSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 3, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(4-(5-(hydroxymethyl)isoxazol-3-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid\nSMILES: O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1\nTarget: P10635, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1698"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(3-Methoxy-phenyl)-quinazolin-4-yl-amine", "compound_smiles": "COc1cccc(Nc2ncnc3ccccc23)c1", "compound_inchikey": "LCYPRFCDTJTQPG-UHFFFAOYSA-N", "target_uniprot": "O43293", "target_gene": "DAPK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (3-Methoxy-phenyl)-quinazolin-4-yl-amine\nSMILES: COc1cccc(Nc2ncnc3ccccc23)c1\nTarget: DAPK3 (O43293), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1699"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US10849883, Compound 259a::US11559515, Compound 259a", "compound_smiles": "CC(C)N(CC(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)N3CCCCC3)ccc21", "compound_inchikey": "YDVDMSWCTXVUBM-UHFFFAOYSA-N", "target_uniprot": "P00746", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2023, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US10849883, Compound 259a::US11559515, Compound 259a\nSMILES: CC(C)N(CC(=O)Nc1cccc(Br)n1)C(=O)Cn1nc(C(N)=O)c2cc(NC(=O)N3CCCCC3)ccc21\nTarget: P00746, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1700"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "DOVITINIB", "compound_smiles": "CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1", "compound_inchikey": "PIQCTGMSNWUMAF-UHFFFAOYSA-N", "target_uniprot": "Q9Y6E0", "activity_type": "Kd", "activity_value_nm": 430.0, "pchembl_value": 6.37, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "MST3", "target_family": "kinase", "context_text": "Compound: DOVITINIB\nSMILES: CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1\nTarget: MST3 (Q9Y6E0), kinase\nActivity: Kd = 430.0 nM (pChEMBL 6.37)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1701"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(5-((4-Fluorobenzyl)amino)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-indazol-3-yl)(piperidin-1-yl)methanone", "compound_smiles": "O=C(c1c2c(nn1-c1ccc(F)cc1)CCC(NCc1ccc(F)cc1)C2)N1CCCCC1", "compound_inchikey": "SMVFIZSERNBAJQ-UHFFFAOYSA-N", "target_uniprot": "Q5BJF2", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (5-((4-Fluorobenzyl)amino)-2-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-indazol-3-yl)(piperidin-1-yl)methanone\nSMILES: O=C(c1c2c(nn1-c1ccc(F)cc1)CCC(NCc1ccc(F)cc1)C2)N1CCCCC1\nTarget: Q5BJF2, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1702"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4251691", "compound_smiles": "O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccco1", "compound_inchikey": "PYDJMPCSRXGSBB-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4251691\nSMILES: O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)NCc1ccco1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1703"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-(3-(2-chloro-6-fluorobenzoyl)-1H-indol-1-yl)benzoic acid", "compound_smiles": "O=C(O)c1ccc(-n2cc(C(=O)c3c(F)cccc3Cl)c3ccccc32)cc1", "compound_inchikey": "JFLNFZQIUAHYTA-UHFFFAOYSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(3-(2-chloro-6-fluorobenzoyl)-1H-indol-1-yl)benzoic acid\nSMILES: O=C(O)c1ccc(-n2cc(C(=O)c3c(F)cccc3Cl)c3ccccc32)cc1\nTarget: P10635, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1704"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID47204722", "compound_smiles": "CC(=O)Nc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1", "compound_inchikey": "ZRTFOPWDUXHOJR-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID47204722\nSMILES: CC(=O)Nc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1705"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID103904643", "compound_smiles": "CCN1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", "compound_inchikey": "TVENGSGQLJMALI-UHFFFAOYSA-N", "target_uniprot": "O94806", "target_gene": "PRKD3", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: PLK1, PLK3", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103904643\nSMILES: CCN1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1\nTarget: PRKD3 (O94806), kinase\nContext: Known active against: PLK1, PLK3\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1706"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "PELITINIB", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C", "compound_inchikey": "WVUNYSQLFKLYNI-AATRIKPKSA-N", "target_uniprot": "P10721", "target_gene": "KIT", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2008, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: PELITINIB\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C\nTarget: KIT (P10721), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1707"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID103905241", "compound_smiles": "CC1CSc2c(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)c(F)c3n21", "compound_inchikey": "BJABYARMBVPDHZ-UHFFFAOYSA-N", "target_uniprot": "Q96KB5", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905241\nSMILES: CC1CSc2c(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)c(F)c3n21\nTarget: Q96KB5, protein\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1708"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "BDBM288409::US10087187, Compound 102", "compound_smiles": "CC(CO)NCc1c(F)cccc1Cc1c(CO)nc2c(N)cc(N3CCOCC3)nn12", "compound_inchikey": "UWDYUWAHTIHBRQ-UHFFFAOYSA-N", "target_uniprot": "P42345", "target_gene": "MTOR", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: PIK3C2B", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: BDBM288409::US10087187, Compound 102\nSMILES: CC(CO)NCc1c(F)cccc1Cc1c(CO)nc2c(N)cc(N3CCOCC3)nn12\nTarget: MTOR (P42345), kinase\nContext: Known active against: PIK3C2B\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1709"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,2-c]pyrazole-6-carboxylic acid (pyridin-4-ylmethyl)-amide", "compound_smiles": "O=C(NCc1ccncc1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2", "compound_inchikey": "FTEBJMPQIWYFGP-UHFFFAOYSA-N", "target_uniprot": "O96017", "target_gene": "CHEK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.987162775294828, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(4'-hydroxy-biphenyl-4-yl)-1,4-dihydro-indeno[1,2-c]pyrazole-6-carboxylic acid (pyridin-4-ylmethyl)-amide\nSMILES: O=C(NCc1ccncc1)c1ccc2c(c1)Cc1c(-c3ccc(-c4ccc(O)cc4)cc3)n[nH]c1-2\nTarget: CHEK2 (O96017), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1710"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "N-(1-(2-chlorobenzyl)piperidin-4-yl)-5-(1H-pyrazol-4-yl)-1H-pyrrolo [2,3-b]pyridin-4-amine", "compound_smiles": "Clc1ccccc1CN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1", "compound_inchikey": "MBWYNWFRYBXJBJ-UHFFFAOYSA-N", "target_uniprot": "O60674", "target_gene": "JAK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(1-(2-chlorobenzyl)piperidin-4-yl)-5-(1H-pyrazol-4-yl)-1H-pyrrolo [2,3-b]pyridin-4-amine\nSMILES: Clc1ccccc1CN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1\nTarget: JAK2 (O60674), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1711"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID103904189", "compound_smiles": "OC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1", "compound_inchikey": "FUMCKNCUEAQHCV-UHFFFAOYSA-N", "target_uniprot": "Q9Y243", "target_gene": "AKT3", "target_family": "kinase", "num_active_targets": 102, "num_inactive_targets": 1, "active_context": "Known active against: IKK-epsilon, ERK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103904189\nSMILES: OC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1\nTarget: AKT3 (Q9Y243), kinase\nContext: Known active against: IKK-epsilon, ERK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1712"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Asperterpene I", "compound_smiles": "C=C1C[C@H]2[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@@H](C(=O)OC)[C@]1(C)C(=O)[C@](C)(O)C(=O)OC", "compound_inchikey": "IIUYCUAFSQXIAZ-XNCNABBASA-N", "target_uniprot": "P56817", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Asperterpene I\nSMILES: C=C1C[C@H]2[C@]3(C)CC[C@@H](O)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@@H](C(=O)OC)[C@]1(C)C(=O)[C@](C)(O)C(=O)OC\nTarget: P56817, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.3\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1713"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-(2-chloroacetyl)-N-(4-ethynylbenzyl)-1-methyl-1H-pyrrole-2-carboxamide", "compound_smiles": "C#Cc1ccc(CNC(=O)c2cc(C(=O)CCl)cn2C)cc1", "compound_inchikey": "MLOJTJXDYQBQRB-UHFFFAOYSA-N", "target_uniprot": "Q13107", "activity_type": "IC50", "activity_value_nm": 50.0, "pchembl_value": 7.3, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-(2-chloroacetyl)-N-(4-ethynylbenzyl)-1-methyl-1H-pyrrole-2-carboxamide\nSMILES: C#Cc1ccc(CNC(=O)c2cc(C(=O)CCl)cn2C)cc1\nTarget: Q13107, protein\nActivity: IC50 = 50.0 nM (pChEMBL 7.30)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1714"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "3-{[1-Pyridin-4-yl-meth-(E)-ylidene-hydrazinocarbonylmethyl]-amino}-benzamide", "compound_smiles": "NC(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1", "compound_inchikey": "FENQBUSSSWWVGH-DJKKODMXSA-N", "target_uniprot": "P34947", "activity_type": "Ki", "activity_value_nm": 100.0, "pchembl_value": 7.0, "publication_year": 2007, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 3-{[1-Pyridin-4-yl-meth-(E)-ylidene-hydrazinocarbonylmethyl]-amino}-benzamide\nSMILES: NC(=O)c1cccc(NCC(=O)N/N=C/c2ccncc2)c1\nTarget: P34947, protein\nActivity: Ki = 100.0 nM (pChEMBL 7.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1715"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID14736520", "compound_smiles": "CCCCOC(=O)Nc1nc2ccccc2s1", "compound_inchikey": "MOCSGTGJXPZQJJ-UHFFFAOYSA-N", "target_uniprot": "Q8IUX4", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID14736520\nSMILES: CCCCOC(=O)Nc1nc2ccccc2s1\nTarget: Q8IUX4, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1716"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(S)-N-((S)-3-cyclohexyl-1-((R)-2-methyloxiran-2-yl)-1-oxopropan-2-yl)-3-(1H-indol-3-yl)-2-((R)-2-(2-morpholinoacetamido)propanamido)propanamide", "compound_smiles": "C[C@@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1", "compound_inchikey": "FMJXPOZPHSABSV-LCFAYYECSA-N", "target_uniprot": "P28062", "activity_type": "IC50", "activity_value_nm": 32.0, "pchembl_value": 7.5, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-N-((S)-3-cyclohexyl-1-((R)-2-methyloxiran-2-yl)-1-oxopropan-2-yl)-3-(1H-indol-3-yl)-2-((R)-2-(2-morpholinoacetamido)propanamido)propanamide\nSMILES: C[C@@H](NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC1CCCCC1)C(=O)[C@@]1(C)CO1\nTarget: P28062, protein\nActivity: IC50 = 32.0 nM (pChEMBL 7.50)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1717"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "REBASTINIB", "compound_smiles": "CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1", "compound_inchikey": "WVXNSAVVKYZVOE-UHFFFAOYSA-N", "target_uniprot": "Q13233", "target_gene": "MAP3K1", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: REBASTINIB\nSMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1\nTarget: MAP3K1 (Q13233), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1718"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(S)-2-Amino-4-(3-nitro-pyridin-2-ylamino)-1-piperidin-1-yl-butan-1-one", "compound_smiles": "N[C@@H](CCNc1ncccc1[N+](=O)[O-])C(=O)N1CCCCC1", "compound_inchikey": "YITLXTODFKLRMW-NSHDSACASA-N", "target_uniprot": "P27487", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-2-Amino-4-(3-nitro-pyridin-2-ylamino)-1-piperidin-1-yl-butan-1-one\nSMILES: N[C@@H](CCNc1ncccc1[N+](=O)[O-])C(=O)N1CCCCC1\nTarget: P27487, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1719"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "C0088558", "compound_smiles": "O=C(NCc1ccc2c3c(cccc13)C(=O)N2)c1cccs1", "compound_inchikey": "FYEMGAFBYLDQQO-UHFFFAOYSA-N", "target_uniprot": "O15118", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: C0088558\nSMILES: O=C(NCc1ccc2c3c(cccc13)C(=O)N2)c1cccs1\nTarget: O15118, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1720"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID861281", "compound_smiles": "CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1", "compound_inchikey": "NGDCOLCGZXPQPR-UHFFFAOYSA-N", "target_uniprot": "P04637", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID861281\nSMILES: CCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1\nTarget: P04637, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1721"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID87218771", "compound_smiles": "Cc1ccc(-n2[nH]c(C)c(C=Nc3ccc(Cl)c4cccnc34)c2=O)cc1", "compound_inchikey": "UXYFQRIKQIUTEH-UHFFFAOYSA-N", "target_uniprot": "P35372", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.5", "pchembl_value": 4.494850021680094, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID87218771\nSMILES: Cc1ccc(-n2[nH]c(C)c(C=Nc3ccc(Cl)c4cccnc34)c2=O)cc1\nTarget: P35372, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.5\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1722"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "GSK-461364", "compound_smiles": "C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F", "compound_inchikey": "ZHJGWYRLJUCMRT-QGZVFWFLSA-N", "target_uniprot": "P08240", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: GSK-461364\nSMILES: C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F\nTarget: P08240, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1723"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14730841", "compound_smiles": "S=C(c1ccc2c(c1)OCO2)N1CCCCC1", "compound_inchikey": "GRKFQNCLGKIJKV-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14730841\nSMILES: S=C(c1ccc2c(c1)OCO2)N1CCCCC1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1724"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "5-(6-(6-(isopropylamino)-1H-indazol-1-yl)pyrazin-2-yl)picolinic acid", "compound_smiles": "CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)nc4)n3)c2c1", "compound_inchikey": "UHPUEJXRKAJAFI-UHFFFAOYSA-N", "target_uniprot": "Q9P1W9", "target_gene": "PIM2", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: CSNK2A1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-(6-(6-(isopropylamino)-1H-indazol-1-yl)pyrazin-2-yl)picolinic acid\nSMILES: CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)nc4)n3)c2c1\nTarget: PIM2 (Q9P1W9), kinase\nContext: Known active against: CSNK2A1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1725"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-(4-(benzo[d]thiazol-2-yl)-3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine", "compound_smiles": "COc1cc(Nc2ncnc3ccsc23)ccc1-c1nc2ccccc2s1", "compound_inchikey": "YVZHTPUIVFSOKV-UHFFFAOYSA-N", "target_uniprot": "P08069", "target_gene": "IGF1R", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2009, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-(4-(benzo[d]thiazol-2-yl)-3-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine\nSMILES: COc1cc(Nc2ncnc3ccsc23)ccc1-c1nc2ccccc2s1\nTarget: IGF1R (P08069), kinase\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1726"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(R)-4-(2,4-difluorobenzoyl)-1-(4-(3-(2-methylpyrrolidin-1-yl)propoxy)phenyl)piperazin-2-one formic acid", "compound_smiles": "C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1.O=CO", "compound_inchikey": "VPAXWNMEGKLSOJ-GMUIIQOCSA-N", "target_uniprot": "P33261", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-4-(2,4-difluorobenzoyl)-1-(4-(3-(2-methylpyrrolidin-1-yl)propoxy)phenyl)piperazin-2-one formic acid\nSMILES: C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1.O=CO\nTarget: P33261, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1727"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17401456", "compound_smiles": "CCOc1ccc(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)cc1", "compound_inchikey": "LVYLRHZFTXQJCR-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17401456\nSMILES: CCOc1ccc(C(=O)Nc2cnn(Cc3ccc(Cl)c(Cl)c3)c2)cc1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1728"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(R)-6-(3-((5-Chloro-2-methoxypyridine)-3-sulfonamido)-2,6-difluorophenyl)-N-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide", "compound_smiles": "CNC(=O)c1ncn2c1CC[C@H](c1c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3OC)c1F)C2", "compound_inchikey": "UUHQQBJHCZJTFD-NSHDSACASA-N", "target_uniprot": "Q9NZJ5", "activity_type": "EC50", "activity_value_nm": 460.0, "pchembl_value": 6.34, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (R)-6-(3-((5-Chloro-2-methoxypyridine)-3-sulfonamido)-2,6-difluorophenyl)-N-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide\nSMILES: CNC(=O)c1ncn2c1CC[C@H](c1c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3OC)c1F)C2\nTarget: Q9NZJ5, protein\nActivity: EC50 = 460.0 nM (pChEMBL 6.34)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1729"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(5-(2-fluorophenyl)-2-methyl-4,5-dihydrothiazol-4-yl)((S)-2-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)pyrrolidin-1-yl)methanone", "compound_smiles": "Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1", "compound_inchikey": "HYBZWVLPALMACV-KRWDZBQOSA-N", "target_uniprot": "Q9BV86", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (5-(2-fluorophenyl)-2-methyl-4,5-dihydrothiazol-4-yl)((S)-2-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)pyrrolidin-1-yl)methanone\nSMILES: Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1\nTarget: Q9BV86, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1730"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17388459", "compound_smiles": "CC(C)(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1", "compound_inchikey": "OKSJPILHDREZGI-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17388459\nSMILES: CC(C)(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1731"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "8-[(cis, rac)-2-(4-fluoro-phenyl)-2-hydroxy-cyclohexyl]-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one", "compound_smiles": "O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2", "compound_inchikey": "XVLVHGFDOYQUOJ-RCZVLFRGSA-N", "target_uniprot": "P41146", "activity_type": "IC50", "activity_value_nm": 1000.0, "pchembl_value": 6.0, "publication_year": 2006, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 8-[(cis, rac)-2-(4-fluoro-phenyl)-2-hydroxy-cyclohexyl]-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one\nSMILES: O=C1NCN(c2ccccc2)C12CCN([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2\nTarget: P41146, protein\nActivity: IC50 = 1000.0 nM (pChEMBL 6.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1732"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-[2-(dimethylamino)ethyl]-11-methyl-benzo[c][1,5]benzodiazocine-6,12-dione", "compound_smiles": "CN(C)CCN1C(=O)c2ccccc2N(C)C(=O)c2ccccc21", "compound_inchikey": "JRBXXARYECIAQB-UHFFFAOYSA-N", "target_uniprot": "P34969", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-[2-(dimethylamino)ethyl]-11-methyl-benzo[c][1,5]benzodiazocine-6,12-dione\nSMILES: CN(C)CCN1C(=O)c2ccccc2N(C)C(=O)c2ccccc21\nTarget: P34969, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1733"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID856589", "compound_smiles": "CC1(C)Nc2ccc(O)cc2-c2c1ssc2=S", "compound_inchikey": "AWGMTNPSUKZUHK-UHFFFAOYSA-N", "target_uniprot": "O95149", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID856589\nSMILES: CC1(C)Nc2ccc(O)cc2-c2c1ssc2=S\nTarget: O95149, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1734"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "AZD-7762", "compound_smiles": "NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1", "compound_inchikey": "IAYGCINLNONXHY-LBPRGKRZSA-N", "target_uniprot": "P07741", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: AZD-7762\nSMILES: NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1\nTarget: P07741, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1735"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "ULIXERTINIB", "compound_smiles": "CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1", "compound_inchikey": "KSERXGMCDHOLSS-LJQANCHMSA-N", "target_uniprot": "Q9ULC5", "target_gene": null, "target_family": null, "num_active_targets": 3, "num_inactive_targets": 5, "active_context": "Known active against: ERK1, TAOK1, ERK2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: ULIXERTINIB\nSMILES: CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1\nTarget: Q9ULC5, protein\nContext: Known active against: ERK1, TAOK1, ERK2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1736"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "GSK-690693", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-ZDUSSCGKSA-N", "target_uniprot": "O14578", "activity_type": "Kd", "activity_value_nm": 200.0, "pchembl_value": 6.7, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "CIT", "target_family": "kinase", "context_text": "Compound: GSK-690693\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21\nTarget: CIT (O14578), kinase\nActivity: Kd = 200.0 nM (pChEMBL 6.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1737"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "A-674563", "compound_smiles": "Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12", "compound_inchikey": "BPNUQXPIQBZCMR-UHFFFAOYSA-N", "target_uniprot": "P49137", "target_gene": "MAPKAPK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: A-674563\nSMILES: Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12\nTarget: MAPKAPK2 (P49137), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1738"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(-)(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(tert-butyl)pyridine-3-sulfonamide", "compound_smiles": "CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1", "compound_inchikey": "IVYWKCAOPCHVMX-UHFFFAOYSA-N", "target_uniprot": "Q9P2K8", "target_gene": "GCN2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (-)(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-(tert-butyl)pyridine-3-sulfonamide\nSMILES: CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1\nTarget: GCN2 (Q9P2K8), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1739"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "ESREBOXETINE", "compound_smiles": "CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1", "compound_inchikey": "CBQGYUDMJHNJBX-OALUTQOASA-N", "target_uniprot": "P04637", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: ESREBOXETINE\nSMILES: CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1\nTarget: P04637, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1740"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruxolitinib phosphate", "compound_smiles": "N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O", "compound_inchikey": "JFMWPOCYMYGEDM-UHFFFAOYSA-N", "target_uniprot": "Q99755", "target_gene": "PIP5K1A", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruxolitinib phosphate\nSMILES: N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O\nTarget: PIP5K1A (Q99755), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1741"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "5-Phenyl-2-([1,1';4',1'']terphenyl-4-sulfonylamino)-pent-4-ynoic acid", "compound_smiles": "O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1", "compound_inchikey": "NDCGWDYXJPEWRR-UHFFFAOYSA-N", "target_uniprot": "P08253", "activity_type": "IC50", "activity_value_nm": 29.0, "pchembl_value": 7.54, "publication_year": 2001, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 5-Phenyl-2-([1,1';4',1'']terphenyl-4-sulfonylamino)-pent-4-ynoic acid\nSMILES: O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1\nTarget: P08253, protein\nActivity: IC50 = 29.0 nM (pChEMBL 7.54)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1742"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "1-(4-Chlorophenyl)-3-(pyridin-2-ylmethyl)urea::US11452717, Compound TableB-3.3", "compound_smiles": "O=C(NCc1ccccn1)Nc1ccc(Cl)cc1", "compound_inchikey": "WLSDCAIMGPHSLC-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(4-Chlorophenyl)-3-(pyridin-2-ylmethyl)urea::US11452717, Compound TableB-3.3\nSMILES: O=C(NCc1ccccn1)Nc1ccc(Cl)cc1\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1743"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID7965936", "compound_smiles": "CCOC(=O)N1CCC(NC(=O)c2cc3ccccn3n2)CC1", "compound_inchikey": "YLNAAFSWYCZZKP-UHFFFAOYSA-N", "target_uniprot": "P04637", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7965936\nSMILES: CCOC(=O)N1CCC(NC(=O)c2cc3ccccn3n2)CC1\nTarget: P04637, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1744"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID843976", "compound_smiles": "CCCOC1CCCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)C1", "compound_inchikey": "JLZMZCOVVOTICF-UHFFFAOYSA-N", "target_uniprot": "O95149", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID843976\nSMILES: CCCOC1CCCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)O)C1\nTarget: O95149, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1745"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14740256", "compound_smiles": "CC(C)(C)C(=O)Nc1nc2c(s1)COc1ccccc1-2", "compound_inchikey": "NABDRWMLKBIICZ-UHFFFAOYSA-N", "target_uniprot": "Q13315", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14740256\nSMILES: CC(C)(C)C(=O)Nc1nc2c(s1)COc1ccccc1-2\nTarget: Q13315, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1746"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "4-(6-Chloro-pyridazin-3-yl)-piperazine-1-carboxylic acid (4-isopropyl-phenyl)-amide", "compound_smiles": "CC(C)c1ccc(NC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "compound_inchikey": "XSKDODVTPLNVBZ-UHFFFAOYSA-N", "target_uniprot": "Q9H999", "activity_type": "IC50", "activity_value_nm": 0.7, "pchembl_value": 9.15, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-(6-Chloro-pyridazin-3-yl)-piperazine-1-carboxylic acid (4-isopropyl-phenyl)-amide\nSMILES: CC(C)c1ccc(NC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1\nTarget: Q9H999, protein\nActivity: IC50 = 0.7 nM (pChEMBL 9.15)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1747"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Neratinib", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C", "compound_inchikey": "JWNPDZNEKVCWMY-UHFFFAOYSA-N", "target_uniprot": "Q6ZN16", "target_gene": "MAP3K15", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Neratinib\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C\nTarget: MAP3K15 (Q6ZN16), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1748"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "4-phenylthiazole-2(3H)-thione", "compound_smiles": "Sc1nc(-c2ccccc2)cs1", "compound_inchikey": "CYCKHTAVNBPQDB-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-phenylthiazole-2(3H)-thione\nSMILES: Sc1nc(-c2ccccc2)cs1\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1749"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "BI 2536", "compound_smiles": "CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", "compound_inchikey": "XQVVPGYIWAGRNI-UHFFFAOYSA-N", "target_uniprot": "Q96Q40", "target_gene": "PFTAIRE2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: BI 2536\nSMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1\nTarget: PFTAIRE2 (Q96Q40), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1750"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "1-(4-fluoro-2-methoxyphenylsulfonyl)-2-methyl-1H-benzo[d]imidazole", "compound_smiles": "COc1cc(F)ccc1S(=O)(=O)n1c(C)nc2ccccc21", "compound_inchikey": "CGOHFSPRPJJTPY-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(4-fluoro-2-methoxyphenylsulfonyl)-2-methyl-1H-benzo[d]imidazole\nSMILES: COc1cc(F)ccc1S(=O)(=O)n1c(C)nc2ccccc21\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1751"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(6-(4-chlorobenzyloxy)-2-(ethylthio)pyrimidin-4-yl)acetamide", "compound_smiles": "CCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2)n1", "compound_inchikey": "QTQBWKGZTBCDEM-UHFFFAOYSA-N", "target_uniprot": "P29275", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(6-(4-chlorobenzyloxy)-2-(ethylthio)pyrimidin-4-yl)acetamide\nSMILES: CCSc1nc(NC(C)=O)cc(OCc2ccc(Cl)cc2)n1\nTarget: P29275, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1752"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "MOLIBRESIB", "compound_smiles": "CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21", "compound_inchikey": "AAAQFGUYHFJNHI-SFHVURJKSA-N", "target_uniprot": "P24941", "target_gene": "CDK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: MOLIBRESIB\nSMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21\nTarget: CDK2 (P24941), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1753"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(E)-3-(2-Chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one", "compound_smiles": "O=C(/C=C/c1ccccc1Cl)c1ccc[nH]1", "compound_inchikey": "XSOAGLJGAHVYSG-BQYQJAHWSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 2, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (E)-3-(2-Chlorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one\nSMILES: O=C(/C=C/c1ccccc1Cl)c1ccc[nH]1\nTarget: Q8WZA2, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1754"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "2-(6-Chloro-2'-methoxy-[1,1'-biphenyl]-3-yl)-N-butylethan-1-amine hydrochloride", "compound_smiles": "CCCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl", "compound_inchikey": "MILNGRIOFATLCK-UHFFFAOYSA-N", "target_uniprot": "P28222", "activity_type": "Ki", "activity_value_nm": 280.0, "pchembl_value": 6.55, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2-(6-Chloro-2'-methoxy-[1,1'-biphenyl]-3-yl)-N-butylethan-1-amine hydrochloride\nSMILES: CCCCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl\nTarget: P28222, protein\nActivity: Ki = 280.0 nM (pChEMBL 6.55)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1755"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID4257330", "compound_smiles": "Cc1ccc(NCc2nc3ccccc3n2C)cc1", "compound_inchikey": "UIDZOGWOSWZXKD-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4257330\nSMILES: Cc1ccc(NCc2nc3ccccc3n2C)cc1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1756"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Sunitinib", "compound_smiles": "CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C", "compound_inchikey": "WINHZLLDWRZWRT-UHFFFAOYSA-N", "target_uniprot": "P48736", "target_gene": "PIK3CG", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Sunitinib\nSMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C\nTarget: PIK3CG (P48736), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1757"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "ULIXERTINIB", "compound_smiles": "CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1", "compound_inchikey": "KSERXGMCDHOLSS-LJQANCHMSA-N", "target_uniprot": "P27361", "activity_type": "Kd", "activity_value_nm": 160.0, "pchembl_value": 6.8, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "ERK1", "target_family": "kinase", "context_text": "Compound: ULIXERTINIB\nSMILES: CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1\nTarget: ERK1 (P27361), kinase\nActivity: Kd = 160.0 nM (pChEMBL 6.80)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1758"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "VALPROIC ACID", "compound_smiles": "CCCC(CCC)C(=O)O", "compound_inchikey": "NIJJYAXOARWZEE-UHFFFAOYSA-N", "target_uniprot": "P38398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: VALPROIC ACID\nSMILES: CCCC(CCC)C(=O)O\nTarget: P38398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1759"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "2-(2-(quinolin-3-yl)pyridin-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one", "compound_smiles": "O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21", "compound_inchikey": "OWFLADWRSCINST-UHFFFAOYSA-N", "target_uniprot": "Q16644", "activity_type": "Ki", "activity_value_nm": 158.49, "pchembl_value": 6.8, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 2-(2-(quinolin-3-yl)pyridin-4-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-one\nSMILES: O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21\nTarget: Q16644, protein\nActivity: Ki = 158.5 nM (pChEMBL 6.80)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1760"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N2-Neopentyl-N4-(pyrrolidin-3-yl)pyrimidine-2,4-diamine Bis-(2,2,2-trifluoroacetate)", "compound_smiles": "CC(C)(C)CNc1nccc(NC2CCNC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F", "compound_inchikey": "KASQQYNDKXALSY-UHFFFAOYSA-N", "target_uniprot": "P25021", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N2-Neopentyl-N4-(pyrrolidin-3-yl)pyrimidine-2,4-diamine Bis-(2,2,2-trifluoroacetate)\nSMILES: CC(C)(C)CNc1nccc(NC2CCNC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F\nTarget: P25021, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1761"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "N-(4-((2S,4S)-2-(Aminomethyl)-4-hydroxypyrrolidin-1-yl)-7-fluoro-1-methyl-1H-indazol-5-yl)-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide", "compound_smiles": "COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](O)C[C@H]2CN)n1", "compound_inchikey": "OHKSBENCBXMGAT-KBPBESRZSA-N", "target_uniprot": "Q92918", "activity_type": "Ki", "activity_value_nm": 2.2, "pchembl_value": 8.66, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "HPK1", "target_family": "kinase", "context_text": "Compound: N-(4-((2S,4S)-2-(Aminomethyl)-4-hydroxypyrrolidin-1-yl)-7-fluoro-1-methyl-1H-indazol-5-yl)-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide\nSMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c3c(cnn3C)c2N2C[C@@H](O)C[C@H]2CN)n1\nTarget: HPK1 (Q92918), kinase\nActivity: Ki = 2.2 nM (pChEMBL 8.66)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1762"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "GILTERITINIB", "compound_smiles": "CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1", "compound_inchikey": "GYQYAJJFPNQOOW-UHFFFAOYSA-N", "target_uniprot": "Q9Y6E0", "activity_type": "Kd", "activity_value_nm": 230.0, "pchembl_value": 6.64, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "MST3", "target_family": "kinase", "context_text": "Compound: GILTERITINIB\nSMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1\nTarget: MST3 (Q9Y6E0), kinase\nActivity: Kd = 230.0 nM (pChEMBL 6.64)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1763"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID17514097", "compound_smiles": "Sc1nnc(-c2cccnc2)n1/N=C/C=C/c1ccccc1", "compound_inchikey": "RARNRBLSPYYIFW-VZGYRVSQSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17514097\nSMILES: Sc1nnc(-c2cccnc2)n1/N=C/C=C/c1ccccc1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1764"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-(1-((1-(4- (methylsulfonyl)phenyl)azetidin- 3-yl)methyl)piperidin-4- yl)-2-(3-oxocyclopentyl)-2- phenylacetonitrile::US10899738, Cpd. No 169", "compound_smiles": "CS(=O)(=O)c1ccc(N2CC(CN3CCC(C(C#N)(c4ccccc4)C4CCC(=O)C4)CC3)C2)cc1", "compound_inchikey": "JOSOAAMQCMEZSY-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 50 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3", "pchembl_value": 4.3, "publication_year": 2021, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(1-((1-(4- (methylsulfonyl)phenyl)azetidin- 3-yl)methyl)piperidin-4- yl)-2-(3-oxocyclopentyl)-2- phenylacetonitrile::US10899738, Cpd. No 169\nSMILES: CS(=O)(=O)c1ccc(N2CC(CN3CCC(C(C#N)(c4ccccc4)C4CCC(=O)C4)CC3)C2)cc1\nTarget: O00255, protein\nResult: Best measurement: 50 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1765"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Afatinib", "compound_smiles": "CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1", "compound_inchikey": "ULXXDDBFHOBEHA-UHFFFAOYSA-N", "target_uniprot": "Q13237", "target_gene": "PRKG2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Afatinib\nSMILES: CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1\nTarget: PRKG2 (Q13237), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1766"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID4242832", "compound_smiles": "CNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1", "compound_inchikey": "JJWQBEYRYSLGAO-UHFFFAOYSA-N", "target_uniprot": "P39748", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4242832\nSMILES: CNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1\nTarget: P39748, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1767"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Tofacitinib", "compound_smiles": "CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12", "compound_inchikey": "UJLAWZDWDVHWOW-UHFFFAOYSA-N", "target_uniprot": "P46734", "target_gene": "MEK3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Tofacitinib\nSMILES: CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12\nTarget: MEK3 (P46734), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1768"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "DACTOLISIB", "compound_smiles": "Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21", "compound_inchikey": "JOGKUKXHTYWRGZ-UHFFFAOYSA-N", "target_uniprot": "Q13882", "target_gene": "BRK", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: DACTOLISIB\nSMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21\nTarget: BRK (Q13882), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1769"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "INDOMETHACIN", "compound_smiles": "COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1", "compound_inchikey": "CGIGDMFJXJATDK-UHFFFAOYSA-N", "target_uniprot": "Q13148", "target_gene": null, "target_family": null, "num_active_targets": 5, "num_inactive_targets": 3, "active_context": "Active against 5 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: INDOMETHACIN\nSMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1\nTarget: Q13148, protein\nContext: Active against 5 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1770"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Ruboxistaurin", "compound_smiles": "CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1", "compound_inchikey": "ZCBUQCWBWNUWSU-UHFFFAOYSA-N", "target_uniprot": "Q6XUX3", "target_gene": "RIPK5", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Ruboxistaurin\nSMILES: CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1\nTarget: RIPK5 (Q6XUX3), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1771"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID49732731", "compound_smiles": "CCN1C(NCc2ccc(OC)cc2)=N[C@@H](CCc2ccccc2)[C@H](C(=O)NCc2ccc(OC)cc2)[C@H]1C", "compound_inchikey": "KZBLTBYCTCLEQM-GOQOSDJISA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49732731\nSMILES: CCN1C(NCc2ccc(OC)cc2)=N[C@@H](CCc2ccccc2)[C@H](C(=O)NCc2ccc(OC)cc2)[C@H]1C\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1772"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(R)-1-Aza-bicyclo[2.2.2]oct-3-yl-2-(1-methyl-1H-indol-3-yl)-2-oxo-acetamide", "compound_smiles": "Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21", "compound_inchikey": "ZNAPADWWBWFMCQ-HNNXBMFYSA-N", "target_uniprot": "P29466", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 3, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(R)-1-Aza-bicyclo[2.2.2]oct-3-yl-2-(1-methyl-1H-indol-3-yl)-2-oxo-acetamide\nSMILES: Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21\nTarget: P29466, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1773"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "3-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole::US10308659, Example 36", "compound_smiles": "CC(C)c1nc(-c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1", "compound_inchikey": "BRRAYCPXSNTFOH-UHFFFAOYSA-N", "target_uniprot": "P21554", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole::US10308659, Example 36\nSMILES: CC(C)c1nc(-c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1\nTarget: P21554, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1774"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(cis)-N-((4-(5-(2-Fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl)bicyclo-(2.2.2)octan-1-yl)methyl)-3-hydroxy-N-(4'-(2-hydroxypropan-2-yl)-[1,1'-biphenyl]-3-yl)-3-(trifluoromethyl)cyclobutane-1-carboxamide", "compound_smiles": "CC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)[C@H]3C[C@](O)(C(F)(F)F)C3)c2)cc1", "compound_inchikey": "AEMZJBZKICOPPC-RNMMDBENSA-N", "target_uniprot": "P51116", "activity_type": "EC50", "activity_value_nm": 85.0, "pchembl_value": 7.07, "publication_year": 2022, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (cis)-N-((4-(5-(2-Fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl)bicyclo-(2.2.2)octan-1-yl)methyl)-3-hydroxy-N-(4'-(2-hydroxypropan-2-yl)-[1,1'-biphenyl]-3-yl)-3-(trifluoromethyl)cyclobutane-1-carboxamide\nSMILES: CC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)[C@H]3C[C@](O)(C(F)(F)F)C3)c2)cc1\nTarget: P51116, protein\nActivity: EC50 = 85.0 nM (pChEMBL 7.07)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1775"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26663144", "compound_smiles": "CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1", "compound_inchikey": "ZARDQFVCGYZNMP-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26663144\nSMILES: CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1776"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14746435", "compound_smiles": "CCC(=O)Nc1cccc(NC(C)=O)c1", "compound_inchikey": "WOHPFGZXYRXEDG-UHFFFAOYSA-N", "target_uniprot": "Q9HBX9", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14746435\nSMILES: CCC(=O)Nc1cccc(NC(C)=O)c1\nTarget: Q9HBX9, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1777"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Methyl 4-(((2-Aminobenzo[d]thiazol-6-yl)oxy)methyl)benzoate", "compound_smiles": "COC(=O)c1ccc(COc2ccc3nc(N)sc3c2)cc1", "compound_inchikey": "SBNPTOQDKINYCA-UHFFFAOYSA-N", "target_uniprot": "P10635", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.6", "pchembl_value": 4.6020599913279625, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Methyl 4-(((2-Aminobenzo[d]thiazol-6-yl)oxy)methyl)benzoate\nSMILES: COC(=O)c1ccc(COc2ccc3nc(N)sc3c2)cc1\nTarget: P10635, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.6\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1778"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Pyrrospirone C", "compound_smiles": "CO[C@@H]1C2Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@@]1(C[C@@H](O)[C@@]5(C)C=C(C)[C@H]4[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31)C(=O)N2", "compound_inchikey": "DMKNUYDNDOZDIP-IAEWNIKISA-N", "target_uniprot": "P18031", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2022, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Pyrrospirone C\nSMILES: CO[C@@H]1C2Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@@]1(C[C@@H](O)[C@@]5(C)C=C(C)[C@H]4[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31)C(=O)N2\nTarget: P18031, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1779"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "ammonium N-[4-(2-{[(benzyloxy)carbonyl]amino}-3-ethoxy-2-(methoxycarbonyl)-3-oxopropyl)phenyl]sulfamate", "compound_smiles": "CCOC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(NC(=O)OCc1ccccc1)C(=O)OC.N", "compound_inchikey": "VYWRHLIYDBBZCJ-UHFFFAOYSA-N", "target_uniprot": "P23467", "activity_type": "IC50", "activity_value_nm": 400.0, "pchembl_value": 6.4, "publication_year": 2006, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: ammonium N-[4-(2-{[(benzyloxy)carbonyl]amino}-3-ethoxy-2-(methoxycarbonyl)-3-oxopropyl)phenyl]sulfamate\nSMILES: CCOC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(NC(=O)OCc1ccccc1)C(=O)OC.N\nTarget: P23467, protein\nActivity: IC50 = 400.0 nM (pChEMBL 6.40)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1780"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "Benzyl ((4-Aminophenyl)(diphenoxyphosphoryl)methyl)-carbamate", "compound_smiles": "Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1", "compound_inchikey": "ALYNXQPRNHJMPO-UHFFFAOYSA-N", "target_uniprot": "P00750", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Benzyl ((4-Aminophenyl)(diphenoxyphosphoryl)methyl)-carbamate\nSMILES: Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1\nTarget: P00750, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1781"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "NINTEDANIB", "compound_smiles": "COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1", "compound_inchikey": "XZXHXSATPCNXJR-ZIADKAODSA-N", "target_uniprot": "Q9UEW8", "activity_type": "Kd", "activity_value_nm": 520.0, "pchembl_value": 6.28, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "STK39", "target_family": "kinase", "context_text": "Compound: NINTEDANIB\nSMILES: COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1\nTarget: STK39 (Q9UEW8), kinase\nActivity: Kd = 520.0 nM (pChEMBL 6.28)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1782"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide", "compound_smiles": "COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1", "compound_inchikey": "VHKBTPQDHDSBSP-UHFFFAOYSA-N", "target_uniprot": "Q9Y5Y9", "activity_type": "IC50", "activity_value_nm": 8.0, "pchembl_value": 8.1, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 5-(4-chlorophenyl)-N-(3,5-dimethoxyphenyl)furan-2-carboxamide\nSMILES: COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1\nTarget: Q9Y5Y9, protein\nActivity: IC50 = 8.0 nM (pChEMBL 8.10)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1783"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "7-Methyl-3H-thieno[3,2-d]pyrimidin-4-one", "compound_smiles": "Cc1csc2c(O)ncnc12", "compound_inchikey": "KJTYNZWEAIRZHT-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 7-Methyl-3H-thieno[3,2-d]pyrimidin-4-one\nSMILES: Cc1csc2c(O)ncnc12\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1784"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24824157", "compound_smiles": "COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2C[C@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1", "compound_inchikey": "QZIWSBDAUOASFY-KIVTUJJHSA-N", "target_uniprot": "Q03431", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24824157\nSMILES: COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2C[C@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1\nTarget: Q03431, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1785"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "BI 2536", "compound_smiles": "CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", "compound_inchikey": "XQVVPGYIWAGRNI-UHFFFAOYSA-N", "target_uniprot": "P49841", "target_gene": "GSK3B", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: BI 2536\nSMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1\nTarget: GSK3B (P49841), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1786"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "3-chloro-N-(2,4-difluoro-3-((1-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl)phenyl)benzenesulfonamide", "compound_smiles": "Cn1ncc2cc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)cnc21", "compound_inchikey": "PZTDCKJOTIFNED-UHFFFAOYSA-N", "target_uniprot": "Q9NYL2", "target_gene": "ZAK", "target_family": "kinase", "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.5", "pchembl_value": 4.522878745280337, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-chloro-N-(2,4-difluoro-3-((1-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl)phenyl)benzenesulfonamide\nSMILES: Cn1ncc2cc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4)c3F)cnc21\nTarget: ZAK (Q9NYL2), kinase\nResult: No significant activity at 10 µM; pChEMBL: 4.5\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1787"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "4-(2-(3,5-Dimethylisoxazol-4-yl)-4-oxo-3,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-7(4H)-yl)-N-hydroxybutanamide", "compound_smiles": "Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CCCC(=O)NO)C3", "compound_inchikey": "NGAUSAYYEPYOOD-UHFFFAOYSA-N", "target_uniprot": "Q8WUI4", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-(2-(3,5-Dimethylisoxazol-4-yl)-4-oxo-3,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-7(4H)-yl)-N-hydroxybutanamide\nSMILES: Cc1noc(C)c1-c1nc2sc3c(c2c(=O)[nH]1)CCN(CCCC(=O)NO)C3\nTarget: Q8WUI4, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1788"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID7972779", "compound_smiles": "CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CCCC2", "compound_inchikey": "FVBABWGNUZSORX-UHFFFAOYSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID7972779\nSMILES: CCOC(=O)c1c(NC(=O)c2ccc(Br)o2)sc2c1CCCC2\nTarget: Q99700, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1789"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "PIMASERTIB", "compound_smiles": "O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F", "compound_inchikey": "VIUAUNHCRHHYNE-JTQLQIEISA-N", "target_uniprot": "P78368", "target_gene": "CSNK1G2", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: PIMASERTIB\nSMILES: O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F\nTarget: CSNK1G2 (P78368), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1790"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(S)-2-(N-(4-(2-(allyloxycarbonylamino)-3-(4-(3-hydroxy-2-(methoxycarbonyl)phenoxy)butylamino)-3-oxopropyl)phenyl)-1-carboxyformamido)benzoic acid", "compound_smiles": "C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC", "compound_inchikey": "JTJBRKLISQICDU-DEOSSOPVSA-N", "target_uniprot": "P18433", "activity_type": "Ki", "activity_value_nm": 470.0, "pchembl_value": 6.33, "publication_year": 2003, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-2-(N-(4-(2-(allyloxycarbonylamino)-3-(4-(3-hydroxy-2-(methoxycarbonyl)phenoxy)butylamino)-3-oxopropyl)phenyl)-1-carboxyformamido)benzoic acid\nSMILES: C=CCOC(=O)N[C@@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cccc(O)c1C(=O)OC\nTarget: P18433, protein\nActivity: Ki = 470.0 nM (pChEMBL 6.33)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1791"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID144208738", "compound_smiles": "O=C1c2ccccc2C(=O)N1SC1CCCCC1", "compound_inchikey": "UEZWYKZHXASYJN-UHFFFAOYSA-N", "target_uniprot": "Q99700", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID144208738\nSMILES: O=C1c2ccccc2C(=O)N1SC1CCCCC1\nTarget: Q99700, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1792"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "NVPiso", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12", "compound_inchikey": "MWKSRKSEWLRPBL-UHFFFAOYSA-N", "target_uniprot": "Q9P2J5", "activity_type": "Kd", "activity_value_nm": 264.81, "pchembl_value": 6.58, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: NVPiso\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12\nTarget: Q9P2J5, protein\nActivity: Kd = 264.8 nM (pChEMBL 6.58)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1793"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "2,3-Dihydro-isoindol-1-one", "compound_smiles": "O=C1NCc2ccccc21", "compound_inchikey": "PXZQEOJJUGGUIB-UHFFFAOYSA-N", "target_uniprot": "P00918", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2,3-Dihydro-isoindol-1-one\nSMILES: O=C1NCc2ccccc21\nTarget: P00918, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1794"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "NEFAZODONE", "compound_smiles": "CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1", "compound_inchikey": "VRBKIVRKKCLPHA-UHFFFAOYSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_active_targets": 5, "num_inactive_targets": 4, "active_context": "Active against 5 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: NEFAZODONE\nSMILES: CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1\nTarget: O00255, protein\nContext: Active against 5 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1795"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24786067", "compound_smiles": "COc1cc(N=C(S)N2CCN(C)CC2)c(OC)cc1Cl", "compound_inchikey": "XIKYPYPVGIXOEZ-UHFFFAOYSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24786067\nSMILES: COc1cc(N=C(S)N2CCN(C)CC2)c(OC)cc1Cl\nTarget: O95398, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1796"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "4-amino-N-(pyridin-2-ylmethyl)benzenesulfonamide", "compound_smiles": "Nc1ccc(S(=O)(=O)NCc2ccccn2)cc1", "compound_inchikey": "JVYZFCMVEWGRSN-UHFFFAOYSA-N", "target_uniprot": "P83916", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-amino-N-(pyridin-2-ylmethyl)benzenesulfonamide\nSMILES: Nc1ccc(S(=O)(=O)NCc2ccccn2)cc1\nTarget: P83916, protein\nResult: Best measurement: 100 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1797"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID24839272", "compound_smiles": "COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(F)cc1", "compound_inchikey": "AYACUCITSRXJPL-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24839272\nSMILES: COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccc(F)cc1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1798"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "937174-76-0", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-UHFFFAOYSA-N", "target_uniprot": "Q9Y6R4", "target_gene": "MAP3K4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 937174-76-0\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21\nTarget: MAP3K4 (Q9Y6R4), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1799"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "Biphenyl-4-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide", "compound_smiles": "COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1", "compound_inchikey": "OJZXUFDBDMQATJ-UHFFFAOYSA-N", "target_uniprot": "P35462", "activity_type": "Ki", "activity_value_nm": 0.16, "pchembl_value": 9.8, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: Biphenyl-4-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide\nSMILES: COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1\nTarget: P35462, protein\nActivity: Ki = 0.2 nM (pChEMBL 9.80)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1800"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "GDC-0879", "compound_smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "compound_inchikey": "DEZZLWQELQORIU-UHFFFAOYSA-N", "target_uniprot": "Q8N752", "target_gene": "CSNK1A1L", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: GDC-0879\nSMILES: OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1\nTarget: CSNK1A1L (Q8N752), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1801"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "SELEXIPAG", "compound_smiles": "CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1", "compound_inchikey": "QXWZQTURMXZVHJ-UHFFFAOYSA-N", "target_uniprot": "P43119", "activity_type": "EC50", "activity_value_nm": 6.0, "pchembl_value": 8.22, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SELEXIPAG\nSMILES: CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1\nTarget: P43119, protein\nActivity: EC50 = 6.0 nM (pChEMBL 8.22)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1802"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-(Prop-2-yn-1-ylthio)-4-thiomorpholino-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile", "compound_smiles": "C#CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(C#N)c(N2CCSCC2)n1", "compound_inchikey": "FDNHHFKQNQYEFV-UHFFFAOYSA-N", "target_uniprot": "Q96GG9", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(Prop-2-yn-1-ylthio)-4-thiomorpholino-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile\nSMILES: C#CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(C#N)c(N2CCSCC2)n1\nTarget: Q96GG9, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1803"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "CHEMBL4126661::US11535607, Example 22-8", "compound_smiles": "CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1", "compound_inchikey": "XCLPBILTRRWOIL-UHFFFAOYSA-N", "target_uniprot": "Q13547", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: CHEMBL4126661::US11535607, Example 22-8\nSMILES: CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1\nTarget: Q13547, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1804"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24788320", "compound_smiles": "Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCCCN2CCOCC2)cc1C", "compound_inchikey": "CFLSXLIRNJLBAW-UHFFFAOYSA-N", "target_uniprot": "P63092", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24788320\nSMILES: Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCCCN2CCOCC2)cc1C\nTarget: P63092, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1805"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "VISNAGIN", "compound_smiles": "COc1c2ccoc2cc2oc(C)cc(=O)c12", "compound_inchikey": "NZVQLVGOZRELTG-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: VISNAGIN\nSMILES: COc1c2ccoc2cc2oc(C)cc(=O)c12\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1806"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904962", "compound_smiles": "NC(=O)Cn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21", "compound_inchikey": "IJNGXROUMFEKDB-UHFFFAOYSA-N", "target_uniprot": "Q96KB5", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904962\nSMILES: NC(=O)Cn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21\nTarget: Q96KB5, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1807"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "BAY-899", "compound_smiles": "O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1", "compound_inchikey": "VKQBTIMLSDGNLG-QHCPKHFHSA-N", "target_uniprot": "P34969", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 4, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: BAY-899\nSMILES: O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1\nTarget: P34969, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1808"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "PF-04217903", "compound_smiles": "OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1", "compound_inchikey": "PDMUGYOXRHVNMO-UHFFFAOYSA-N", "target_uniprot": "P36894", "target_gene": "BMPR1A", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: PF-04217903\nSMILES: OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1\nTarget: BMPR1A (P36894), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1809"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "N-(5-(2-methoxy-2-phenylacetyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-4-(4-methylpiperazin-1-yl)benzamide", "compound_smiles": "COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1", "compound_inchikey": "XKFTZKGMDDZMJI-UHFFFAOYSA-N", "target_uniprot": "P35916", "activity_type": "Ki", "activity_value_nm": 158.49, "pchembl_value": 6.8, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "FLT4", "target_family": "kinase", "context_text": "Compound: N-(5-(2-methoxy-2-phenylacetyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-4-(4-methylpiperazin-1-yl)benzamide\nSMILES: COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1\nTarget: FLT4 (P35916), kinase\nActivity: Ki = 158.5 nM (pChEMBL 6.80)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1810"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "SID26514174", "compound_smiles": "COC(=O)c1cc(-c2c[nH]c3ccccc23)[nH]n1", "compound_inchikey": "OKFMGDVQFVYLLV-UHFFFAOYSA-N", "target_uniprot": "P05186", "activity_type": "IC50", "activity_value_nm": 906.0, "pchembl_value": 6.04, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SID26514174\nSMILES: COC(=O)c1cc(-c2c[nH]c3ccccc23)[nH]n1\nTarget: P05186, protein\nActivity: IC50 = 906.0 nM (pChEMBL 6.04)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1811"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "GOSSYPETIN", "compound_smiles": "O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12", "compound_inchikey": "YRRAGUMVDQQZIY-UHFFFAOYSA-N", "target_uniprot": "Q16762", "activity_type": "IC50", "activity_value_nm": 330.0, "pchembl_value": 6.48, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: GOSSYPETIN\nSMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12\nTarget: Q16762, protein\nActivity: IC50 = 330.0 nM (pChEMBL 6.48)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1812"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "BAFETINIB", "compound_smiles": "Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1", "compound_inchikey": "ZGBAJMQHJDFTQJ-DEOSSOPVSA-N", "target_uniprot": "Q9P2R7", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: BAFETINIB\nSMILES: Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1\nTarget: Q9P2R7, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1813"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(R)-(1-(4-((3-Methyl-5-(phenylsulfonylmethyl)phenoxy)methyl)-benzyl)pyrrolidin-2-yl)methanol", "compound_smiles": "Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1", "compound_inchikey": "NPUXORBZRBIOMQ-RUZDIDTESA-N", "target_uniprot": "P12931", "target_gene": "SRC", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-(1-(4-((3-Methyl-5-(phenylsulfonylmethyl)phenoxy)methyl)-benzyl)pyrrolidin-2-yl)methanol\nSMILES: Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1\nTarget: SRC (P12931), kinase\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1814"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904727", "compound_smiles": "Cc1ccc2c(c1)NC(=O)c1ccccc1N2", "compound_inchikey": "UNPJSGSIMWLTCH-UHFFFAOYSA-N", "target_uniprot": "Q9HAZ1", "target_gene": "CLK4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904727\nSMILES: Cc1ccc2c(c1)NC(=O)c1ccccc1N2\nTarget: CLK4 (Q9HAZ1), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1815"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "FILGOTINIB", "compound_smiles": "O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1", "compound_inchikey": "RIJLVEAXPNLDTC-UHFFFAOYSA-N", "target_uniprot": "Q9HBH9", "target_gene": "MKNK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: FILGOTINIB\nSMILES: O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1\nTarget: MKNK2 (Q9HBH9), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1816"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(S)-3-(6-(3-chlorophenyl)-4-(3-(trifluoromethyl)phenylsulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)propanoic acid", "compound_smiles": "O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(Cl)c3)ccc2O1", "compound_inchikey": "XOYHIZFFYQMTQZ-IBGZPJMESA-N", "target_uniprot": "O75469", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-3-(6-(3-chlorophenyl)-4-(3-(trifluoromethyl)phenylsulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-2-yl)propanoic acid\nSMILES: O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cccc(Cl)c3)ccc2O1\nTarget: O75469, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1817"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "8-(((3R,4R)-3-((1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-methoxy)piperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)quinolin-2(1H)-one", "compound_smiles": "Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1", "compound_inchikey": "KXXIBIBXJMYWNL-ILBGXUMGSA-N", "target_uniprot": "Q6PL18", "activity_type": "Kd", "activity_value_nm": 7.943, "pchembl_value": 8.1, "publication_year": 2015, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 8-(((3R,4R)-3-((1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-methoxy)piperidin-4-yl)amino)-3-methyl-5-(5-methylpyridin-3-yl)quinolin-2(1H)-one\nSMILES: Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1\nTarget: Q6PL18, protein\nActivity: Kd = 7.9 nM (pChEMBL 8.10)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1818"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C", "compound_inchikey": "ZCCPLJOKGAACRT-UHFFFAOYSA-N", "target_uniprot": "P46109", "activity_type": "Kd", "activity_value_nm": 77.94, "pchembl_value": 7.11, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-methyl-3-(1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide\nSMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C\nTarget: P46109, protein\nActivity: Kd = 77.9 nM (pChEMBL 7.11)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1819"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "QUIFLAPON", "compound_smiles": "CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12", "compound_inchikey": "NZOONKHCNQFYCI-UHFFFAOYSA-N", "target_uniprot": "P09917", "activity_type": "IC50", "activity_value_nm": 1.6, "pchembl_value": 8.8, "publication_year": 2014, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: QUIFLAPON\nSMILES: CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12\nTarget: P09917, protein\nActivity: IC50 = 1.6 nM (pChEMBL 8.80)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1820"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "3-(8-(3-phenylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl)phenol", "compound_smiles": "Oc1cccc(N2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c1", "compound_inchikey": "BVLZIQUNGHDQHD-BGYRXZFFSA-N", "target_uniprot": "P41146", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(8-(3-phenylpropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl)phenol\nSMILES: Oc1cccc(N2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c1\nTarget: P41146, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1821"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "methyl 2-(3-((3,5-dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)prop-1-ynyl)nicotinate", "compound_smiles": "COC(=O)c1cccnc1C#CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1", "compound_inchikey": "JBMDPQHNWRVKTP-UHFFFAOYSA-N", "target_uniprot": "P22607", "target_gene": "FGFR3", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: methyl 2-(3-((3,5-dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)prop-1-ynyl)nicotinate\nSMILES: COC(=O)c1cccnc1C#CCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1\nTarget: FGFR3 (P22607), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1822"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(morpholin-3-ylmethyl)quinoxalin-6-amine", "compound_smiles": "COc1cc(OC)cc(N(CC2COCCN2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", "compound_inchikey": "UGEHMFOAQXSJDX-UHFFFAOYSA-N", "target_uniprot": "P11362", "target_gene": "FGFR1", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: FGFR4, FGFR2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)-N-(morpholin-3-ylmethyl)quinoxalin-6-amine\nSMILES: COc1cc(OC)cc(N(CC2COCCN2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1\nTarget: FGFR1 (P11362), kinase\nContext: Known active against: FGFR4, FGFR2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1823"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "ACYCLOVIR", "compound_smiles": "Nc1nc2c(ncn2COCCO)c(=O)[nH]1", "compound_inchikey": "MKUXAQIIEYXACX-UHFFFAOYSA-N", "target_uniprot": "P42858", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: ACYCLOVIR\nSMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1\nTarget: P42858, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1824"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID103904291", "compound_smiles": "COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1", "compound_inchikey": "ADLPKFFMGIJZIM-UHFFFAOYSA-N", "target_uniprot": "Q16644", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904291\nSMILES: COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1\nTarget: Q16644, protein\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1825"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "Adenosine 5'-diphosphoribose", "compound_smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O", "compound_inchikey": "SRNWOUGRCWSEMX-TYASJMOZSA-N", "target_uniprot": "Q9UBT6", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Adenosine 5'-diphosphoribose\nSMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O\nTarget: Q9UBT6, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1826"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "627908-92-3", "compound_smiles": "Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1", "compound_inchikey": "CTNPALGJUAXMMC-UHFFFAOYSA-N", "target_uniprot": "Q04912", "target_gene": "MST1R", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: 627908-92-3\nSMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1\nTarget: MST1R (Q04912), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1827"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "Rac-5-(1-(4-Amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-(tertbutyl)-4-(2-(dimethylamino)ethoxy)pyridazin-3(2H)-one", "compound_smiles": "CC(c1cnn(C(C)(C)C)c(=O)c1OCCN(C)C)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21", "compound_inchikey": "ODTDAIBUJSWLRR-UHFFFAOYSA-N", "target_uniprot": "P48736", "target_gene": "PIK3CG", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Rac-5-(1-(4-Amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-2-(tertbutyl)-4-(2-(dimethylamino)ethoxy)pyridazin-3(2H)-one\nSMILES: CC(c1cnn(C(C)(C)C)c(=O)c1OCCN(C)C)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21\nTarget: PIK3CG (P48736), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1828"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(Z)-5-(3-Bromobenzylidene)thiazolidine-2,4-dione", "compound_smiles": "O=C1NC(=O)/C(=C/c2cccc(Br)c2)S1", "compound_inchikey": "ULWSONREDISANN-YVMONPNESA-N", "target_uniprot": "Q9NZ45", "activity_type": "Ki", "activity_value_nm": 37.0, "pchembl_value": 7.43, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (Z)-5-(3-Bromobenzylidene)thiazolidine-2,4-dione\nSMILES: O=C1NC(=O)/C(=C/c2cccc(Br)c2)S1\nTarget: Q9NZ45, protein\nActivity: Ki = 37.0 nM (pChEMBL 7.43)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1829"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "6-[3-(Trifluoromethyl)phenyl]pyrimidine-4-carboxylic Acid", "compound_smiles": "O=C(O)c1cc(-c2cccc(C(F)(F)F)c2)ncn1", "compound_inchikey": "QEKAGOZEALANAT-UHFFFAOYSA-N", "target_uniprot": "O15229", "activity_type": "IC50", "activity_value_nm": 22.0, "pchembl_value": 7.66, "publication_year": 2015, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 6-[3-(Trifluoromethyl)phenyl]pyrimidine-4-carboxylic Acid\nSMILES: O=C(O)c1cc(-c2cccc(C(F)(F)F)c2)ncn1\nTarget: O15229, protein\nActivity: IC50 = 22.0 nM (pChEMBL 7.66)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1830"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "1-(9-fluoro-5,6,8,9,10,11-hexahydro-7H-5,9:7,11-dimethanobenzo[9]annulen-7-yl)-3-(1-(cyclopropanecarbonyl)piperidin-4-yl)urea", "compound_smiles": "O=C(NC1CCN(C(=O)C2CC2)CC1)NC12CC3CC(F)(CC(C1)c1ccccc13)C2", "compound_inchikey": "BNFYTHLRVDDRAT-UHFFFAOYSA-N", "target_uniprot": "P35354", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 1-(9-fluoro-5,6,8,9,10,11-hexahydro-7H-5,9:7,11-dimethanobenzo[9]annulen-7-yl)-3-(1-(cyclopropanecarbonyl)piperidin-4-yl)urea\nSMILES: O=C(NC1CCN(C(=O)C2CC2)CC1)NC12CC3CC(F)(CC(C1)c1ccccc13)C2\nTarget: P35354, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1831"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "2-hydroxy-5-(3-nitrophenyl)cyclohexa-2,5-diene-1,4-dione", "compound_smiles": "O=C1C=C(c2cccc([N+](=O)[O-])c2)C(=O)C=C1O", "compound_inchikey": "HOBVJVODWUZXFG-UHFFFAOYSA-N", "target_uniprot": "P09917", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-hydroxy-5-(3-nitrophenyl)cyclohexa-2,5-diene-1,4-dione\nSMILES: O=C1C=C(c2cccc([N+](=O)[O-])c2)C(=O)C=C1O\nTarget: P09917, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1832"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "5-((3,4-dimethylphenylamino)methyl)quinolin-8-ol", "compound_smiles": "Cc1ccc(NCc2ccc(O)c3ncccc23)cc1C", "compound_inchikey": "BSKWSEQIEROUHM-UHFFFAOYSA-N", "target_uniprot": "P05186", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-((3,4-dimethylphenylamino)methyl)quinolin-8-ol\nSMILES: Cc1ccc(NCc2ccc(O)c3ncccc23)cc1C\nTarget: P05186, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1833"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17514900", "compound_smiles": "Cc1cc2cc(CNC(=O)c3cccc([N+](=O)[O-])c3)ccc2[nH]1", "compound_inchikey": "IVNIMDZBVHNVOZ-UHFFFAOYSA-N", "target_uniprot": "P18054", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17514900\nSMILES: Cc1cc2cc(CNC(=O)c3cccc([N+](=O)[O-])c3)ccc2[nH]1\nTarget: P18054, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1834"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "GDC-0879", "compound_smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1", "compound_inchikey": "DEZZLWQELQORIU-UHFFFAOYSA-N", "target_uniprot": "Q52WX2", "target_gene": "SBK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: GDC-0879\nSMILES: OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1\nTarget: SBK1 (Q52WX2), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1835"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-Methyl-8-nitro-10,11-dihydro-5H-dibenz[b,f]azepine-2-carboxamide", "compound_smiles": "CN1c2ccc(C(N)=O)cc2CCc2cc([N+](=O)[O-])ccc21", "compound_inchikey": "CBKAMARUXYNQMX-UHFFFAOYSA-N", "target_uniprot": "Q8IXJ6", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.1", "pchembl_value": 4.110349148746845, "publication_year": 2012, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-Methyl-8-nitro-10,11-dihydro-5H-dibenz[b,f]azepine-2-carboxamide\nSMILES: CN1c2ccc(C(N)=O)cc2CCc2cc([N+](=O)[O-])ccc21\nTarget: Q8IXJ6, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.1\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1836"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "SID103905554", "compound_smiles": "CCCCNc1ccc2c3c(cccc13)C(=O)N(CCNCCO)C2=O", "compound_inchikey": "ZFMQMTAMXRLLHN-UHFFFAOYSA-N", "target_uniprot": "P51955", "target_gene": "NEK2", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103905554\nSMILES: CCCCNc1ccc2c3c(cccc13)C(=O)N(CCNCCO)C2=O\nTarget: NEK2 (P51955), kinase\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1837"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Lestaurtinib", "compound_smiles": "CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O", "compound_inchikey": "UIARLYUEJFELEN-UHFFFAOYSA-N", "target_uniprot": "P48730", "target_gene": "CSNK1D", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Lestaurtinib\nSMILES: CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O\nTarget: CSNK1D (P48730), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1838"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "7-((2-oxopyrrolidin-1-yl)methyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one", "compound_smiles": "O=C1CCCN1Cc1ccc2c(c1)[nH]c(=O)c1cccn12", "compound_inchikey": "JCFJQIHDZHHMQT-UHFFFAOYSA-N", "target_uniprot": "Q13237", "activity_type": "Ki", "activity_value_nm": 1000.0, "pchembl_value": 6.0, "publication_year": null, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PRKG2", "target_family": "kinase", "context_text": "Compound: 7-((2-oxopyrrolidin-1-yl)methyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one\nSMILES: O=C1CCCN1Cc1ccc2c(c1)[nH]c(=O)c1cccn12\nTarget: PRKG2 (Q13237), kinase\nActivity: Ki = 1000.0 nM (pChEMBL 6.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1839"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49668117", "compound_smiles": "CC(C)CN1CCC(=O)N([C@H](CO)c2ccccc2)CC1", "compound_inchikey": "LZGJEIIODXYDNN-MRXNPFEDSA-N", "target_uniprot": "P07550", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49668117\nSMILES: CC(C)CN1CCC(=O)N([C@H](CO)c2ccccc2)CC1\nTarget: P07550, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1840"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US9186360, 16", "compound_smiles": "Cn1c(=O)c2c(CC(=O)Nc3ccn(-c4cccc(C(F)(F)F)c4)n3)cccc2n(C)c1=O", "compound_inchikey": "CEDDKVSCQBMJRG-UHFFFAOYSA-N", "target_uniprot": "Q8NET8", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2015, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US9186360, 16\nSMILES: Cn1c(=O)c2c(CC(=O)Nc3ccn(-c4cccc(C(F)(F)F)c4)n3)cccc2n(C)c1=O\nTarget: Q8NET8, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1841"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17401401", "compound_smiles": "COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])c1OC", "compound_inchikey": "YZRMAMBXGOHHNC-UHFFFAOYSA-N", "target_uniprot": "P02545", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17401401\nSMILES: COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])c1OC\nTarget: P02545, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1842"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103904923", "compound_smiles": "COc1cc(OC)c(Nc2ccc3nnc(-c4ccccc4)n3n2)cc1Cl", "compound_inchikey": "XCOXIWXNKPXIEK-UHFFFAOYSA-N", "target_uniprot": "Q13131", "target_gene": "AMPK-alpha1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103904923\nSMILES: COc1cc(OC)c(Nc2ccc3nnc(-c4ccccc4)n3n2)cc1Cl\nTarget: AMPK-alpha1 (Q13131), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1843"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridyl)-6-isobutylpyrazin-2-yl]methoxy]phenyl]propanoic acid", "compound_smiles": "COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)C)c(F)cn1", "compound_inchikey": "FNXMDDKBLZLDDD-NRFANRHFSA-N", "target_uniprot": "O14842", "activity_type": "EC50", "activity_value_nm": 2.0, "pchembl_value": 8.7, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (3S)-3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridyl)-6-isobutylpyrazin-2-yl]methoxy]phenyl]propanoic acid\nSMILES: COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)C)c(F)cn1\nTarget: O14842, protein\nActivity: EC50 = 2.0 nM (pChEMBL 8.70)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1844"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "VICRIVIROC", "compound_smiles": "COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C", "compound_inchikey": "CNPVJJQCETWNEU-CYFREDJKSA-N", "target_uniprot": "P11229", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2004, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: VICRIVIROC\nSMILES: COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C\nTarget: P11229, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1845"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "4-Cyano-1H-imidazole-2-carboxylic Acid{2-Cyclohex-1-enyl-4-[1-(2-dimethylamino-acetyl)-piperidin-4-yl]-phenyl}-amide", "compound_smiles": "CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1", "compound_inchikey": "GUBJNPWVIUFSTR-UHFFFAOYSA-N", "target_uniprot": "Q15208", "target_gene": "NDR1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 5.0, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-Cyano-1H-imidazole-2-carboxylic Acid{2-Cyclohex-1-enyl-4-[1-(2-dimethylamino-acetyl)-piperidin-4-yl]-phenyl}-amide\nSMILES: CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1\nTarget: NDR1 (Q15208), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1846"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "BI 2536", "compound_smiles": "CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1", "compound_inchikey": "XQVVPGYIWAGRNI-UHFFFAOYSA-N", "target_uniprot": "P37173", "target_gene": "TGFBR2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: BI 2536\nSMILES: CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1\nTarget: TGFBR2 (P37173), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1847"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "3-(3-(methoxycarbonyl)-4,5-dimethylthiophen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid", "compound_smiles": "COC(=O)c1c(NC(=O)C2C(C(=O)O)[C@@H]3C=C[C@H]2CC3)sc(C)c1C", "compound_inchikey": "CTESPVHSEOQRTH-YWBBTBBSSA-N", "target_uniprot": "Q9GZT9", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.1", "pchembl_value": 4.109901306894986, "publication_year": 2021, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-(3-(methoxycarbonyl)-4,5-dimethylthiophen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid\nSMILES: COC(=O)c1c(NC(=O)C2C(C(=O)O)[C@@H]3C=C[C@H]2CC3)sc(C)c1C\nTarget: Q9GZT9, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.1\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1848"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "R-406", "compound_smiles": "COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC", "compound_inchikey": "NHHQJBCNYHBUSI-UHFFFAOYSA-N", "target_uniprot": "P49748", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: R-406\nSMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC\nTarget: P49748, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1849"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N-Cyclopropyl-3-(1-(2,6-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylbenzamide", "compound_smiles": "Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O", "compound_inchikey": "BTFCCPKDGZFGPR-UHFFFAOYSA-N", "target_uniprot": "P05177", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.6", "pchembl_value": 4.6020599913279625, "publication_year": 2010, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-Cyclopropyl-3-(1-(2,6-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)-4-methylbenzamide\nSMILES: Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O\nTarget: P05177, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.6\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1850"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905415", "compound_smiles": "COc1ccc(C=C2C(=O)ON=C2c2ccc(Br)cc2)cc1OC", "compound_inchikey": "MHEQZGILOSVPBZ-UHFFFAOYSA-N", "target_uniprot": "Q9HBH9", "target_gene": "MKNK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905415\nSMILES: COc1ccc(C=C2C(=O)ON=C2c2ccc(Br)cc2)cc1OC\nTarget: MKNK2 (Q9HBH9), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1851"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID49723903", "compound_smiles": "O=C(CNC(=O)c1ccccc1F)N/N=C\\C=C\\c1ccccc1", "compound_inchikey": "YHVCVPVYYBRMTA-MIAABOGCSA-N", "target_uniprot": "Q9HBX9", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID49723903\nSMILES: O=C(CNC(=O)c1ccccc1F)N/N=C\\C=C\\c1ccccc1\nTarget: Q9HBX9, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1852"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(R)-3-(1-((6,7-Dimethoxy-2-methylquinazolin-4-yl)amino)ethyl)-benzenesulfonamide", "compound_smiles": "COc1cc2nc(C)nc(N[C@H](C)c3cccc(S(N)(=O)=O)c3)c2cc1OC", "compound_inchikey": "ZMRIZYACHXKNRP-LLVKDONJSA-N", "target_uniprot": "Q07889", "activity_type": "Kd", "activity_value_nm": 16.0, "pchembl_value": 7.8, "publication_year": 2021, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (R)-3-(1-((6,7-Dimethoxy-2-methylquinazolin-4-yl)amino)ethyl)-benzenesulfonamide\nSMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(S(N)(=O)=O)c3)c2cc1OC\nTarget: Q07889, protein\nActivity: Kd = 16.0 nM (pChEMBL 7.80)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1853"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "KW-2449", "compound_smiles": "O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1", "compound_inchikey": "YYLKKYCXAOBSRM-JXMROGBWSA-N", "target_uniprot": "Q13470", "activity_type": "Kd", "activity_value_nm": 580.0, "pchembl_value": 6.24, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "TNK1", "target_family": "kinase", "context_text": "Compound: KW-2449\nSMILES: O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1\nTarget: TNK1 (Q13470), kinase\nActivity: Kd = 580.0 nM (pChEMBL 6.24)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1854"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24817819", "compound_smiles": "CCOC(=O)COc1cc(C)nc2nc(-c3ccccc3)cn12", "compound_inchikey": "WLSXLGRFPAAMNJ-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24817819\nSMILES: CCOC(=O)COc1cc(C)nc2nc(-c3ccccc3)cn12\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1855"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24839699", "compound_smiles": "C=CCn1c(SCC(=O)c2cc(C)n(C(C)COC)c2C)nc2sc(C)c(C)c2c1=O", "compound_inchikey": "KFVMFKAQMOZPKU-UHFFFAOYSA-N", "target_uniprot": "P05186", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24839699\nSMILES: C=CCn1c(SCC(=O)c2cc(C)n(C(C)COC)c2C)nc2sc(C)c(C)c2c1=O\nTarget: P05186, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1856"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenol", "compound_smiles": "COc1cc(C2Nc3cccc4cccc(c34)N2)ccc1O", "compound_inchikey": "YRGCJUJHYQYQHQ-UHFFFAOYSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-(2,3-dihydro-1H-perimidin-2-yl)-2-methoxyphenol\nSMILES: COc1cc(C2Nc3cccc4cccc(c34)N2)ccc1O\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1857"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "1-(2-(furan-2-yl)-8-(3-phenylpropyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-methoxyphenyl)urea", "compound_smiles": "COc1ccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1", "compound_inchikey": "OLJJUIWQSVLKJD-UHFFFAOYSA-N", "target_uniprot": "P29275", "activity_type": "Ki", "activity_value_nm": 802.0, "pchembl_value": 6.1, "publication_year": 2000, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 1-(2-(furan-2-yl)-8-(3-phenylpropyl)-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-3-(4-methoxyphenyl)urea\nSMILES: COc1ccc(NC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1\nTarget: P29275, protein\nActivity: Ki = 802.0 nM (pChEMBL 6.10)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1858"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "N-(3,5-dimethoxyphenyl)-N-(3-(2-methoxypyridin-4-yl)prop-2-ynyl)-3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-amine", "compound_smiles": "COc1cc(OC)cc(N(CC#Cc2ccnc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", "compound_inchikey": "RUNFHROXJGUGHE-UHFFFAOYSA-N", "target_uniprot": "P11362", "target_gene": "FGFR1", "target_family": "kinase", "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Known active against: FGFR2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: N-(3,5-dimethoxyphenyl)-N-(3-(2-methoxypyridin-4-yl)prop-2-ynyl)-3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-amine\nSMILES: COc1cc(OC)cc(N(CC#Cc2ccnc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1\nTarget: FGFR1 (P11362), kinase\nContext: Known active against: FGFR2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1859"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Neratinib", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C", "compound_inchikey": "JWNPDZNEKVCWMY-UHFFFAOYSA-N", "target_uniprot": "O15075", "target_gene": "DCAMKL1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Neratinib\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C\nTarget: DCAMKL1 (O15075), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1860"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "3-((4-amino-3-(morpholinomethyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-8-methyl-2-o-tolylisoquinolin-1(2H)-one", "compound_smiles": "Cc1ccccc1-n1c(Cn2nc(CN3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O", "compound_inchikey": "MODQVRVNLINUQU-UHFFFAOYSA-N", "target_uniprot": "P42338", "target_gene": "PIK3CB", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2025, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 3-((4-amino-3-(morpholinomethyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-8-methyl-2-o-tolylisoquinolin-1(2H)-one\nSMILES: Cc1ccccc1-n1c(Cn2nc(CN3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O\nTarget: PIK3CB (P42338), kinase\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1861"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "(10S,13S,16S)-16-(2-(2-acetamidoacetamido)acetamido)-13-(3-amino-3-oxopropyl)-4-carbamoyl-10-isobutyl-3,7-dimethyl-6,9,12,15-tetraoxo-5,8,11,14-tetraazanonadecan-19-oic acid", "compound_smiles": "CCC(C)C(NC(=O)C(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(C)=O)C(N)=O", "compound_inchikey": "MKOVDTPPRNWRIR-PQFYITIMSA-N", "target_uniprot": "P25054", "activity_type": "Kd", "activity_value_nm": 36.0, "pchembl_value": 7.44, "publication_year": 2020, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (10S,13S,16S)-16-(2-(2-acetamidoacetamido)acetamido)-13-(3-amino-3-oxopropyl)-4-carbamoyl-10-isobutyl-3,7-dimethyl-6,9,12,15-tetraoxo-5,8,11,14-tetraazanonadecan-19-oic acid\nSMILES: CCC(C)C(NC(=O)C(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(C)=O)C(N)=O\nTarget: P25054, protein\nActivity: Kd = 36.0 nM (pChEMBL 7.44)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1862"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID85200486", "compound_smiles": "O=C(C[C@H]1C/C=C\\CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1", "compound_inchikey": "OURCUTDTVPFQQW-CXMFYOGJSA-N", "target_uniprot": "P11473", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID85200486\nSMILES: O=C(C[C@H]1C/C=C\\CC[C@@H](Cc2ccc(F)cc2)C(=O)O[C@@H](c2ccccc2)CNC1=O)N[C@H](CO)Cc1ccccc1\nTarget: P11473, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1863"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "1,1,1-Trichloro-2-methylpropan-2-yl (3-((2-(isoindolin-2-yl)-2-oxoethyl)amino)adamantan-1-yl)carbamate", "compound_smiles": "CC(C)(OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2)C(Cl)(Cl)Cl", "compound_inchikey": "BHHIPIYSSRAMJE-UHFFFAOYSA-N", "target_uniprot": "Q92990", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1,1,1-Trichloro-2-methylpropan-2-yl (3-((2-(isoindolin-2-yl)-2-oxoethyl)amino)adamantan-1-yl)carbamate\nSMILES: CC(C)(OC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2)C(Cl)(Cl)Cl\nTarget: Q92990, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1864"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(S)-1-(4-methylbenzyl)-4-(3-(methylsulfonyl)phenyl)-2-phenylpiperazine::US10144715, Compound 46-6", "compound_smiles": "Cc1ccc(CN2CCN(c3cccc(S(C)(=O)=O)c3)C[C@@H]2c2ccccc2)cc1", "compound_inchikey": "JYFOULIZQPAJEL-RUZDIDTESA-N", "target_uniprot": "Q13133", "activity_type": "Ki", "activity_value_nm": 519.0, "pchembl_value": 6.29, "publication_year": 2018, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-1-(4-methylbenzyl)-4-(3-(methylsulfonyl)phenyl)-2-phenylpiperazine::US10144715, Compound 46-6\nSMILES: Cc1ccc(CN2CCN(c3cccc(S(C)(=O)=O)c3)C[C@@H]2c2ccccc2)cc1\nTarget: Q13133, protein\nActivity: Ki = 519.0 nM (pChEMBL 6.29)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1865"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "3-(furan-2-yl)-6-(thiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole", "compound_smiles": "c1coc(-c2nnc3sc(-c4cccs4)nn23)c1", "compound_inchikey": "VHCIKUFUDBLRGC-UHFFFAOYSA-N", "target_uniprot": "P05067", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-(furan-2-yl)-6-(thiophen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole\nSMILES: c1coc(-c2nnc3sc(-c4cccs4)nn23)c1\nTarget: P05067, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1866"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17515348", "compound_smiles": "O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1ccc(Br)cc1", "compound_inchikey": "QKESQDDFGFPGKF-UHFFFAOYSA-N", "target_uniprot": "P06746", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17515348\nSMILES: O=C1c2cccc(OCC(=O)N3CCCc4ccccc43)c2CCN1Cc1ccc(Br)cc1\nTarget: P06746, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1867"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "2-((4-chlorobenzyl)amino)-6-methylpyrimidin-4-ol", "compound_smiles": "Cc1cc(O)nc(NCc2ccc(Cl)cc2)n1", "compound_inchikey": "MKLNWHIFBWASRP-UHFFFAOYSA-N", "target_uniprot": "P27695", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-((4-chlorobenzyl)amino)-6-methylpyrimidin-4-ol\nSMILES: Cc1cc(O)nc(NCc2ccc(Cl)cc2)n1\nTarget: P27695, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1868"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "DYNORPHIN B", "compound_smiles": "CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C", "compound_inchikey": "AGTSSZRZBSNTGQ-ITZCFHCWSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: DYNORPHIN B\nSMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C)C(C)C\nTarget: Q8WZA2, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1869"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID24818013", "compound_smiles": "O=S(=O)(Cc1cc(NCc2ccccc2)nc(-c2ccccn2)n1)c1ccccc1", "compound_inchikey": "HVNVGMWYUUAXPA-UHFFFAOYSA-N", "target_uniprot": "P10253", "target_gene": null, "target_family": null, "num_assays": 4, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24818013\nSMILES: O=S(=O)(Cc1cc(NCc2ccccc2)nc(-c2ccccn2)n1)c1ccccc1\nTarget: P10253, protein\nResult: Inactive (below detection threshold)\nEvidence: 4 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1870"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "US9926281, Compound 359", "compound_smiles": "CCC1(CC(C)C(=O)N2CCN(c3cncc(Cl)c3)[C@@H](C)C2)NC(=O)NC1=O", "compound_inchikey": "WOPQLKFBOLXQHI-MLZJXEJWSA-N", "target_uniprot": "P78536", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 12 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2018, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: US9926281, Compound 359\nSMILES: CCC1(CC(C)C(=O)N2CCN(c3cncc(Cl)c3)[C@@H](C)C2)NC(=O)NC1=O\nTarget: P78536, protein\nResult: Best measurement: 12 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1871"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(5-fluoro-2-(methylsulfonyl)phenyl)(4-(2-((3-(trifluoromethyl)phenyl)sulfonyl)propan-2-yl)piperidin-1-yl)methanone", "compound_smiles": "CC(C)(C1CCN(C(=O)c2cc(F)ccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1", "compound_inchikey": "NLTKWBJFNLWOOZ-UHFFFAOYSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (5-fluoro-2-(methylsulfonyl)phenyl)(4-(2-((3-(trifluoromethyl)phenyl)sulfonyl)propan-2-yl)piperidin-1-yl)methanone\nSMILES: CC(C)(C1CCN(C(=O)c2cc(F)ccc2S(C)(=O)=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1\nTarget: Q12809, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1872"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "alpha-CYANO-4-HYDROXYCINNAMIC ACID", "compound_smiles": "N#C/C(=C\\c1ccc(O)cc1)C(=O)O", "compound_inchikey": "AFVLVVWMAFSXCK-VMPITWQZSA-N", "target_uniprot": "O95398", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Best measurement: 45 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: alpha-CYANO-4-HYDROXYCINNAMIC ACID\nSMILES: N#C/C(=C\\c1ccc(O)cc1)C(=O)O\nTarget: O95398, protein\nResult: Best measurement: 45 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1873"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "(R)-2-(5-(6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl)-1,2,4-oxadiazole-3-carboxamido)acetic acid", "compound_smiles": "O=C(O)CNC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1", "compound_inchikey": "RSGVORYAIGQYKC-GFCCVEGCSA-N", "target_uniprot": "P13497", "activity_type": "IC50", "activity_value_nm": 21.0, "pchembl_value": 7.68, "publication_year": 2008, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (R)-2-(5-(6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl)-1,2,4-oxadiazole-3-carboxamido)acetic acid\nSMILES: O=C(O)CNC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1\nTarget: P13497, protein\nActivity: IC50 = 21.0 nM (pChEMBL 7.68)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1874"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24795416", "compound_smiles": "COC(=O)c1c(NC(=O)C2C3CCC(C3)C2C(=O)O)sc2c1CCCCC2", "compound_inchikey": "SRWNKGYXOWZYBF-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Best measurement: 18 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24795416\nSMILES: COC(=O)c1c(NC(=O)C2C3CCC(C3)C2C(=O)O)sc2c1CCCCC2\nTarget: O75496, protein\nResult: Best measurement: 18 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1875"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "5-(3-(7-(1,3-Dihydroxypropan-2-yl)-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-3-yl)-1,2,4-oxadiazol-5-yl)-2-isopropoxybenzonitrile", "compound_smiles": "Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CCN(C(CO)CO)C2", "compound_inchikey": "MVGFNFSGZKTVHD-UHFFFAOYSA-N", "target_uniprot": "Q99500", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 5-(3-(7-(1,3-Dihydroxypropan-2-yl)-4-methyl-5,6,7,8-tetrahydro-1,7-naphthyridin-3-yl)-1,2,4-oxadiazol-5-yl)-2-isopropoxybenzonitrile\nSMILES: Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CCN(C(CO)CO)C2\nTarget: Q99500, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1876"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(5S,8S,14S,17S,20S,23S)-23-amino-14,17-dibenzyl-5-carbamoyl-20-(carboxymethyl)-8-isobutyl-15-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic acid", "compound_smiles": "CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(N)=O", "compound_inchikey": "AROLDLHQISJYPT-HPMAGDRPSA-N", "target_uniprot": "Q92830", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (5S,8S,14S,17S,20S,23S)-23-amino-14,17-dibenzyl-5-carbamoyl-20-(carboxymethyl)-8-isobutyl-15-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazapentacosan-25-oic acid\nSMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(N)=O\nTarget: Q92830, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1877"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID22411784", "compound_smiles": "O=C(CSC1=NC2(CCCCC2)N=C1c1ccccc1)Nc1ccc2c(c1)OCCO2", "compound_inchikey": "DPMQPJCMFDVIGO-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID22411784\nSMILES: O=C(CSC1=NC2(CCCCC2)N=C1c1ccccc1)Nc1ccc2c(c1)OCCO2\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1878"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Brivanib", "compound_smiles": "Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1", "compound_inchikey": "WCWUXEGQKLTGDX-UHFFFAOYSA-N", "target_uniprot": "P31749", "target_gene": "AKT1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Brivanib\nSMILES: Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1\nTarget: AKT1 (P31749), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1879"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "PENICILLIN G", "compound_smiles": "CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O", "compound_inchikey": "JGSARLDLIJGVTE-MBNYWOFBSA-N", "target_uniprot": "O15296", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: PENICILLIN G\nSMILES: CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O\nTarget: O15296, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1880"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "4-{[(6-Bromo-3-methyl-2-phenylquinolin-4-yl)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylic acid", "compound_smiles": "Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)CC2", "compound_inchikey": "QZWSDSOAZQAJDD-UHFFFAOYSA-N", "target_uniprot": "P08684", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 4-{[(6-Bromo-3-methyl-2-phenylquinolin-4-yl)carbonyl]amino}bicyclo[2.2.2]octane-1-carboxylic acid\nSMILES: Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(CC1)CC2\nTarget: P08684, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1881"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID26662438", "compound_smiles": "Brc1c(C[n+]2ccccc2)nc2ccccn12.[Br-]", "compound_inchikey": "KJSFMTGDUDQNII-UHFFFAOYSA-M", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID26662438\nSMILES: Brc1c(C[n+]2ccccc2)nc2ccccn12.[Br-]\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1882"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24840652", "compound_smiles": "COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O", "compound_inchikey": "JGZOXTSCOZGQNQ-UHFFFAOYSA-N", "target_uniprot": "P41145", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24840652\nSMILES: COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O\nTarget: P41145, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1883"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(Z)-7-{(1R,2R,3R,5R)-5-Chloro-2-[(E)-(S)-4-(1-ethyl-cyclobutyl)-4-hydroxy-but-1-enyl]-3-hydroxy-cyclopentyl}-hept-5-enoic acid", "compound_smiles": "CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1", "compound_inchikey": "LBIPUBVVGYRBNA-VGUVCEGPSA-N", "target_uniprot": "P34995", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (Z)-7-{(1R,2R,3R,5R)-5-Chloro-2-[(E)-(S)-4-(1-ethyl-cyclobutyl)-4-hydroxy-but-1-enyl]-3-hydroxy-cyclopentyl}-hept-5-enoic acid\nSMILES: CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1\nTarget: P34995, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1884"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(S)-N-(1-oxo-1-(thiazol-2-ylamino)hexan-2-yl)thiophene-2-carboxamide", "compound_smiles": "CCCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1", "compound_inchikey": "XVPOSDXOGZJHQQ-JTQLQIEISA-N", "target_uniprot": "P11021", "activity_type": "IC50", "activity_value_nm": 700.0, "pchembl_value": 6.16, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (S)-N-(1-oxo-1-(thiazol-2-ylamino)hexan-2-yl)thiophene-2-carboxamide\nSMILES: CCCC[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1\nTarget: P11021, protein\nActivity: IC50 = 700.0 nM (pChEMBL 6.16)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1885"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14737052", "compound_smiles": "O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1ccc(O)cc1", "compound_inchikey": "GQDXXWHROQBAHL-NBVRZTHBSA-N", "target_uniprot": "Q8WZA2", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14737052\nSMILES: O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C=C(c2ccccc2)N1c1ccc(O)cc1\nTarget: Q8WZA2, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1886"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "7-[[4-[4-(2-aminoethoxy)pyrazol-1-yl]pyrimidin-2-yl]amino]-N,3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide", "compound_smiles": "CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc(OCCN)cn4)n3)cc12", "compound_inchikey": "OMTLMENESAAZLR-UHFFFAOYSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.4", "pchembl_value": 4.4089353929735005, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 7-[[4-[4-(2-aminoethoxy)pyrazol-1-yl]pyrimidin-2-yl]amino]-N,3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide\nSMILES: CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc(OCCN)cn4)n3)cc12\nTarget: Q12809, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.4\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1887"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(S)-4-(2-((2-chloro-4-fluorophenyl)amino)-5-methylpyrimidin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide", "compound_smiles": "Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1", "compound_inchikey": "WUTVMXLIGHTZJC-OAQYLSRUSA-N", "target_uniprot": "Q15118", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-4-(2-((2-chloro-4-fluorophenyl)amino)-5-methylpyrimidin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide\nSMILES: Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1\nTarget: Q15118, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1888"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID17434007", "compound_smiles": "N=C1S/C(=C\\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1", "compound_inchikey": "JKKGUXPHBANSAW-RBCZPYDQSA-N", "target_uniprot": "Q9H0H5", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 2, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID17434007\nSMILES: N=C1S/C(=C\\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1\nTarget: Q9H0H5, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1889"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "SGI-1776", "compound_smiles": "CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1", "compound_inchikey": "MHXGEROHKGDZGO-UHFFFAOYSA-N", "target_uniprot": "Q9UGJ0", "activity_type": "Kd", "activity_value_nm": 23.0, "pchembl_value": 7.64, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: SGI-1776\nSMILES: CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1\nTarget: Q9UGJ0, protein\nActivity: Kd = 23.0 nM (pChEMBL 7.64)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1890"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "2-((3,5-dimethoxy-2-methylphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)ethanol", "compound_smiles": "COc1cc(OC)c(C)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", "compound_inchikey": "RMVONVMXMXKGPN-UHFFFAOYSA-N", "target_uniprot": "P22607", "target_gene": "FGFR3", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: FGFR4, FGFR2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-((3,5-dimethoxy-2-methylphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)ethanol\nSMILES: COc1cc(OC)c(C)c(N(CCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1\nTarget: FGFR3 (P22607), kinase\nContext: Known active against: FGFR4, FGFR2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1891"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(R)-N-(1-(3-isopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl)cyclopropanecarboxamide", "compound_smiles": "CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3CC3)C2)[nH]n1", "compound_inchikey": "CXEXTVGTDZRKJS-LLVKDONJSA-N", "target_uniprot": "Q9BV86", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 3, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-N-(1-(3-isopropyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl)cyclopropanecarboxamide\nSMILES: CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)C3CC3)C2)[nH]n1\nTarget: Q9BV86, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1892"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "MK-2206", "compound_smiles": "NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1", "compound_inchikey": "ULDXWLCXEDXJGE-UHFFFAOYSA-N", "target_uniprot": "Q05655", "target_gene": "PRKCD", "target_family": "kinase", "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: MK-2206\nSMILES: NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1\nTarget: PRKCD (Q05655), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1893"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "N-[3-(5-Cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluoro-phenyl]-benzenesulfonamide", "compound_smiles": "N#Cc1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3F)c2c1", "compound_inchikey": "RXTJGSUALHRESK-UHFFFAOYSA-N", "target_uniprot": "P33261", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": 2012, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N-[3-(5-Cyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2-fluoro-phenyl]-benzenesulfonamide\nSMILES: N#Cc1cnc2[nH]cc(C(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3F)c2c1\nTarget: P33261, protein\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1894"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "4-[[(E)-tert-Butoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid", "compound_smiles": "Cc1cc2c(cc1/C(=N/OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C", "compound_inchikey": "IRYDQALSBKMVMT-WEMUOSSPSA-N", "target_uniprot": "P19793", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 1999, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 4-[[(E)-tert-Butoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid\nSMILES: Cc1cc2c(cc1/C(=N/OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C\nTarget: P19793, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1895"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "SID103905404", "compound_smiles": "CN1CCCC1COc1cncc(CCc2ccccc2)c1", "compound_inchikey": "YKDUCUOEQZDTMD-UHFFFAOYSA-N", "target_uniprot": "O95819", "target_gene": "MAP4K4", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905404\nSMILES: CN1CCCC1COc1cncc(CCc2ccccc2)c1\nTarget: MAP4K4 (O95819), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1896"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "1-(2,4-dimethyl-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-2-(1-(pyrimidin-4-yl)azetidin-3-yl)ethan-1-one", "compound_smiles": "Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccncn3)C1)C2", "compound_inchikey": "DBXYUIKGOCZRKW-UHFFFAOYSA-N", "target_uniprot": "P08172", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 1-(2,4-dimethyl-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-2-(1-(pyrimidin-4-yl)azetidin-3-yl)ethan-1-one\nSMILES: Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccncn3)C1)C2\nTarget: P08172, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1897"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "3-((4-Amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide", "compound_smiles": "CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21", "compound_inchikey": "BNRXMSGHPVYSDK-UHFFFAOYSA-N", "target_uniprot": "P54760", "activity_type": "IC50", "activity_value_nm": 23.0, "pchembl_value": 7.64, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "EPHB4", "target_family": "kinase", "context_text": "Compound: 3-((4-Amino-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide\nSMILES: CCn1nc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c2c(N)ncnc21\nTarget: EPHB4 (P54760), kinase\nActivity: IC50 = 23.0 nM (pChEMBL 7.64)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1898"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "VX-702", "compound_smiles": "NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F", "compound_inchikey": "FYSRKRZDBHOFAY-UHFFFAOYSA-N", "target_uniprot": "P30519", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 2, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)", "pchembl_value": null, "publication_year": 2017, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: VX-702\nSMILES: NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F\nTarget: P30519, protein\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold)\nEvidence: 2 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1899"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "(R)-5-Amino-N-(2-((2,6-dichloro-N-ethylbenzamido)methyl)-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide", "compound_smiles": "CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl", "compound_inchikey": "LKQMULLPLYLIGW-JOCHJYFZSA-N", "target_uniprot": "P06401", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2008, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (R)-5-Amino-N-(2-((2,6-dichloro-N-ethylbenzamido)methyl)-3,3,3-trifluoro-2-hydroxypropyl)-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide\nSMILES: CCN(C[C@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl\nTarget: P06401, protein\nResult: No significant activity at 10 µM; pChEMBL: 5.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1900"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "HYDROCORTISONE", "compound_smiles": "C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO", "compound_inchikey": "JYGXADMDTFJGBT-VWUMJDOOSA-N", "target_uniprot": "Q9UNA4", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: HYDROCORTISONE\nSMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO\nTarget: Q9UNA4, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1901"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "2-(3-((3,5-dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)prop-1-ynyl)isonicotinamide", "compound_smiles": "COc1cc(OC)cc(N(CC#Cc2cc(C(N)=O)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1", "compound_inchikey": "YXAFWGPKAAKJHB-UHFFFAOYSA-N", "target_uniprot": "P11362", "target_gene": "FGFR1", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: FGFR2, FGFR4", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 2-(3-((3,5-dimethoxyphenyl)(3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-yl)amino)prop-1-ynyl)isonicotinamide\nSMILES: COc1cc(OC)cc(N(CC#Cc2cc(C(N)=O)ccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1\nTarget: FGFR1 (P11362), kinase\nContext: Known active against: FGFR2, FGFR4\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1902"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "N1-(3-(1H-imidazol-1-yl)-1,2,4-thiadiazol-5-yl)-N1-methyl-N3-(pyridin-4-ylmethyl)propane-1,3-diamine", "compound_smiles": "CN(CCCNCc1ccncc1)c1nc(-n2ccnc2)ns1", "compound_inchikey": "GKKNNKOODGDUOJ-UHFFFAOYSA-N", "target_uniprot": "P29474", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.0", "pchembl_value": 4.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: N1-(3-(1H-imidazol-1-yl)-1,2,4-thiadiazol-5-yl)-N1-methyl-N3-(pyridin-4-ylmethyl)propane-1,3-diamine\nSMILES: CN(CCCNCc1ccncc1)c1nc(-n2ccnc2)ns1\nTarget: P29474, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.0\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1903"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "VISMODEGIB", "compound_smiles": "CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1", "compound_inchikey": "BPQMGSKTAYIVFO-UHFFFAOYSA-N", "target_uniprot": "Q12809", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.5", "pchembl_value": 4.481486060122113, "publication_year": 2020, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: VISMODEGIB\nSMILES: CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1\nTarget: Q12809, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.5\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1904"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID24798229", "compound_smiles": "COC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccccc2)cc1", "compound_inchikey": "JPMNOCFBEUFQHX-UHFFFAOYSA-N", "target_uniprot": "O75496", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24798229\nSMILES: COC(=O)c1ccc(COC(=O)CNS(=O)(=O)c2ccccc2)cc1\nTarget: O75496, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1905"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID14730439", "compound_smiles": "CCN1CCC(C(N)=O)CC1", "compound_inchikey": "USGHIMJARYRESV-UHFFFAOYSA-N", "target_uniprot": "Q9Y2T6", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14730439\nSMILES: CCN1CCC(C(N)=O)CC1\nTarget: Q9Y2T6, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1906"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "[(4-{4-Benzotriazol-1-yl-5-[4-(difluoro-phosphono-methyl)-phenyl]-4-phenyl-pent-1-enyl}-phenyl)-difluoro-methyl]-phosphonic acid", "compound_smiles": "O=P(O)(O)C(F)(F)c1ccc(/C=C/CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1", "compound_inchikey": "IQWGAAHPACZIDQ-VOTSOKGWSA-N", "target_uniprot": "P17706", "activity_type": "IC50", "activity_value_nm": 10.0, "pchembl_value": 8.0, "publication_year": 2004, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: [(4-{4-Benzotriazol-1-yl-5-[4-(difluoro-phosphono-methyl)-phenyl]-4-phenyl-pent-1-enyl}-phenyl)-difluoro-methyl]-phosphonic acid\nSMILES: O=P(O)(O)C(F)(F)c1ccc(/C=C/CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2ccccc2)n2nnc3ccccc32)cc1\nTarget: P17706, protein\nActivity: IC50 = 10.0 nM (pChEMBL 8.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1907"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "(S)-7-Benzenesulfonyl-1,4-dioxa-7-aza-spiro[4.4]-nonane-8-carboxylic acid hydroxyamide", "compound_smiles": "O=C(NO)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCO2", "compound_inchikey": "PEWQDXCIGJCUHE-NSHDSACASA-N", "target_uniprot": "P15144", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-7-Benzenesulfonyl-1,4-dioxa-7-aza-spiro[4.4]-nonane-8-carboxylic acid hydroxyamide\nSMILES: O=C(NO)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)OCCO2\nTarget: P15144, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1908"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "2-((2S,4R)-4-amino-1-(6- chloroimidazo[1,2-a]pyridine-2- carbonyl)pyrrolidin-2-yl)-N-((S)-6- guanidino-1-(mcthylamino)-1- oxohexan-2-yl)thiazole-4-carboxamide::US11168083, Example 11", "compound_smiles": "CNC(=O)[C@H](CCCCNC(=N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1", "compound_inchikey": "LLPPLVKHKYCFMU-VKJFTORMSA-N", "target_uniprot": "P08246", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2021, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-((2S,4R)-4-amino-1-(6- chloroimidazo[1,2-a]pyridine-2- carbonyl)pyrrolidin-2-yl)-N-((S)-6- guanidino-1-(mcthylamino)-1- oxohexan-2-yl)thiazole-4-carboxamide::US11168083, Example 11\nSMILES: CNC(=O)[C@H](CCCCNC(=N)N)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1\nTarget: P08246, protein\nResult: Best measurement: 10 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1909"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "GSK-37647", "compound_smiles": "COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1", "compound_inchikey": "FQUAFMNPXPXOJE-UHFFFAOYSA-N", "target_uniprot": "O43194", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 2, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: GSK-37647\nSMILES: COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1\nTarget: O43194, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1910"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "US9540357, example 7::US9540357, example 8", "compound_smiles": "Cc1ccccc1-c1cccc(C(O)/C=C/[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)cc2)c1", "compound_inchikey": "UXMYQPDZFYRXHR-XVUSEXIKSA-N", "target_uniprot": "P35408", "activity_type": "Ki", "activity_value_nm": 159.0, "pchembl_value": 6.8, "publication_year": 2017, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: US9540357, example 7::US9540357, example 8\nSMILES: Cc1ccccc1-c1cccc(C(O)/C=C/[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)cc2)c1\nTarget: P35408, protein\nActivity: Ki = 159.0 nM (pChEMBL 6.80)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1911"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID17513332", "compound_smiles": "Cc1ccc(/C=N/NC(=O)c2ccccn2)s1", "compound_inchikey": "MMKIBXLZUXTSKE-RIYZIHGNSA-N", "target_uniprot": "O00255", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17513332\nSMILES: Cc1ccc(/C=N/NC(=O)c2ccccn2)s1\nTarget: O00255, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1912"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID103905094", "compound_smiles": "CNC(=O)C=Cc1cnc(N)c2c(-c3cc(F)c4[nH]c(C)cc4c3)csc12", "compound_inchikey": "KNACLJBHKVSTDL-UHFFFAOYSA-N", "target_uniprot": "Q13153", "target_gene": "PAK1", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "No significant activity at 10 µM", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID103905094\nSMILES: CNC(=O)C=Cc1cnc(N)c2c(-c3cc(F)c4[nH]c(C)cc4c3)csc12\nTarget: PAK1 (Q13153), kinase\nResult: No significant activity at 10 µM\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1913"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "4,6-dichloro-3-((E)-3-((3-((E)-2-(7-chloroquinolin-2-yl)vinyl)benzyl)oxy)-3-oxoprop-1-en-1-yl)-1H-indole-2-carboxylic acid", "compound_smiles": "O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1", "compound_inchikey": "UCASXYXKIOSALC-IBYINHFXSA-N", "target_uniprot": "Q9Y271", "activity_type": "IC50", "activity_value_nm": 660.0, "pchembl_value": 6.18, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4,6-dichloro-3-((E)-3-((3-((E)-2-(7-chloroquinolin-2-yl)vinyl)benzyl)oxy)-3-oxoprop-1-en-1-yl)-1H-indole-2-carboxylic acid\nSMILES: O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1\nTarget: Q9Y271, protein\nActivity: IC50 = 660.0 nM (pChEMBL 6.18)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1914"} +{"class": "inactive", "correct_answer": "B", "difficulty": "medium", "compound_name": "SID17506735", "compound_smiles": "COc1ccc(C(=N)NOC(=O)Cc2ccc(C)cc2)cc1", "compound_inchikey": "ILYDWFYOPBSMEV-UHFFFAOYSA-N", "target_uniprot": "P14618", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID17506735\nSMILES: COc1ccc(C(=N)NOC(=O)Cc2ccc(C)cc2)cc1\nTarget: P14618, protein\nResult: Inactive (below detection threshold)\nEvidence: 2 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1915"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(R)-N-(naphthalen-2-ylmethyl)-N-(pyrrolidin-3-yl)acetamide", "compound_smiles": "CC(=O)N(Cc1ccc2ccccc2c1)[C@@H]1CCNC1", "compound_inchikey": "DWBBFNBXAKCWFH-QGZVFWFLSA-N", "target_uniprot": "Q01959", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (R)-N-(naphthalen-2-ylmethyl)-N-(pyrrolidin-3-yl)acetamide\nSMILES: CC(=O)N(Cc1ccc2ccccc2c1)[C@@H]1CCNC1\nTarget: Q01959, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1916"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "2-(4-chlorophenyl)-6-(piperazin-1-yl)-9-(2-(pyridin-3-yl)benzyl)-4H-benzo[b]furo[3,2-e]azepin-10(9H)-one", "compound_smiles": "O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1", "compound_inchikey": "WCQPZKBEGJASRO-UHFFFAOYSA-N", "target_uniprot": "O60674", "target_gene": "JAK2", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.958607314841775, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: 2-(4-chlorophenyl)-6-(piperazin-1-yl)-9-(2-(pyridin-3-yl)benzyl)-4H-benzo[b]furo[3,2-e]azepin-10(9H)-one\nSMILES: O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cccnc1\nTarget: JAK2 (O60674), kinase\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1917"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "GSK-690693", "compound_smiles": "CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21", "compound_inchikey": "KGPGFQWBCSZGEL-ZDUSSCGKSA-N", "target_uniprot": "Q16512", "activity_type": "Kd", "activity_value_nm": 34.0, "pchembl_value": 7.47, "publication_year": 2011, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": "PKN1", "target_family": "kinase", "context_text": "Compound: GSK-690693\nSMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21\nTarget: PKN1 (Q16512), kinase\nActivity: Kd = 34.0 nM (pChEMBL 7.47)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1918"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "17-alpha-Hydroxyyohimban-16-alpha-carboxylic acid (R)-Pyrrolidin-2-ylmethyl Ester", "compound_smiles": "O=C(OC[C@H]1CCCN1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O", "compound_inchikey": "MMYALSIAPXGPPF-UASZRJAKSA-N", "target_uniprot": "P08913", "activity_type": "EC50", "activity_value_nm": 22.0, "pchembl_value": 7.66, "publication_year": 2024, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 17-alpha-Hydroxyyohimban-16-alpha-carboxylic acid (R)-Pyrrolidin-2-ylmethyl Ester\nSMILES: O=C(OC[C@H]1CCCN1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O\nTarget: P08913, protein\nActivity: EC50 = 22.0 nM (pChEMBL 7.66)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1919"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "ANOMALIN A", "compound_smiles": "Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12", "compound_inchikey": "YPBXGIBBOZOVPM-UHFFFAOYSA-N", "target_uniprot": "P51955", "target_gene": "NEK2", "target_family": "kinase", "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Known active against: AURKB, PIM1, VEGFR2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: ANOMALIN A\nSMILES: Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12\nTarget: NEK2 (P51955), kinase\nContext: Known active against: AURKB, PIM1, VEGFR2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1920"} +{"class": "active", "correct_answer": "A", "difficulty": "easy", "compound_name": "OLANZAPINE", "compound_smiles": "Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1", "compound_inchikey": "KVWDHTXUZHCGIO-UHFFFAOYSA-N", "target_uniprot": "P41595", "activity_type": "Ki", "activity_value_nm": 6.31, "pchembl_value": 8.2, "publication_year": 2007, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: OLANZAPINE\nSMILES: Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1\nTarget: P41595, protein\nActivity: Ki = 6.3 nM (pChEMBL 8.20)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1921"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(S)-N-Methyl-N-(2-(Phenyl)ethyl)-11-aminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one", "compound_smiles": "CN(CCc1ccccc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21", "compound_inchikey": "IDXFKHDXIHNWAI-RAOGCBAWSA-N", "target_uniprot": "P25021", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (S)-N-Methyl-N-(2-(Phenyl)ethyl)-11-aminopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one\nSMILES: CN(CCc1ccccc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21\nTarget: P25021, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1922"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "RG-547", "compound_smiles": "COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N", "compound_inchikey": "JRNJNYBQQYBCLE-UHFFFAOYSA-N", "target_uniprot": "Q9Y4K4", "target_gene": "MAP4K5", "target_family": "kinase", "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0", "pchembl_value": 5.0, "publication_year": 2011, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: RG-547\nSMILES: COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N\nTarget: MAP4K5 (Q9Y4K4), kinase\nResult: Best measurement: 30 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 5.0\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1923"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(exo)4-Amino-5-chloro-N-(hexahydro-pyrrolizin-1-ylmethyl)-2-methoxy-benzamide", "compound_smiles": "COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12", "compound_inchikey": "GAYSOZKZPOVDSB-HZMBPMFUSA-N", "target_uniprot": "P35348", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 5.0, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (exo)4-Amino-5-chloro-N-(hexahydro-pyrrolizin-1-ylmethyl)-2-methoxy-benzamide\nSMILES: COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12\nTarget: P35348, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1924"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "SID4260494", "compound_smiles": "NC(=O)c1c(-c2cccs2)csc1N", "compound_inchikey": "AOKUOQRFZXRQBM-UHFFFAOYSA-N", "target_uniprot": "P61981", "target_gene": null, "target_family": null, "num_assays": 2, "num_sources": 3, "activity_description": "Best measurement: 50 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3", "pchembl_value": 4.301029995663981, "publication_year": 2007, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID4260494\nSMILES: NC(=O)c1c(-c2cccs2)csc1N\nTarget: P61981, protein\nResult: Best measurement: 50 nM (inconsistent across assays; classified inactive at 10 µM threshold); pChEMBL: 4.3\nEvidence: 2 assay(s), 3 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1925"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Neratinib", "compound_smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C", "compound_inchikey": "JWNPDZNEKVCWMY-UHFFFAOYSA-N", "target_uniprot": "P54756", "target_gene": "EPHA5", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Neratinib\nSMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C\nTarget: EPHA5 (P54756), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1926"} +{"class": "conditional", "correct_answer": "D", "difficulty": "hard", "compound_name": "5-NITROISATIN", "compound_smiles": "O=C1Nc2ccc([N+](=O)[O-])cc2C1=O", "compound_inchikey": "UNMYHYODJHKLOC-UHFFFAOYSA-N", "target_uniprot": "O14815", "target_gene": null, "target_family": null, "num_active_targets": 1, "num_inactive_targets": 1, "active_context": "Active against 1 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 5-NITROISATIN\nSMILES: O=C1Nc2ccc([N+](=O)[O-])cc2C1=O\nTarget: O14815, protein\nContext: Active against 1 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1927"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "SID103905066", "compound_smiles": "CC(C)n1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)cc21", "compound_inchikey": "YMSZHISTTIUBDG-UHFFFAOYSA-N", "target_uniprot": "P51955", "target_gene": "NEK2", "target_family": "kinase", "num_active_targets": 7, "num_inactive_targets": 1, "active_context": "Known active against: JNK2, MINK, PRKD2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: SID103905066\nSMILES: CC(C)n1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)cc21\nTarget: NEK2 (P51955), kinase\nContext: Known active against: JNK2, MINK, PRKD2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1928"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "4-(4-((dimethylamino)methyl)-3,5-dimethoxyphenyl)-2-methyl-2,7-naphthyridin-1(2H)-one", "compound_smiles": "COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C", "compound_inchikey": "RBUYFHLQNPJMQM-UHFFFAOYSA-N", "target_uniprot": "P21675", "activity_type": "Kd", "activity_value_nm": 100.0, "pchembl_value": 7.0, "publication_year": 2016, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: 4-(4-((dimethylamino)methyl)-3,5-dimethoxyphenyl)-2-methyl-2,7-naphthyridin-1(2H)-one\nSMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C\nTarget: P21675, protein\nActivity: Kd = 100.0 nM (pChEMBL 7.00)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1929"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "LOVASTATIN", "compound_smiles": "CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21", "compound_inchikey": "PCZOHLXUXFIOCF-BXMDZJJMSA-N", "target_uniprot": "P20701", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": 4.889410289700751, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: LOVASTATIN\nSMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21\nTarget: P20701, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1930"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "(S)-N-(1-(1-(4-fluorophenyl)-1H-indazol-4-ylamino)propan-2-yl)-2,4,6-trimethylbenzenesulfonamide", "compound_smiles": "Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1", "compound_inchikey": "NMWIJNGJMPMFQG-IBGZPJMESA-N", "target_uniprot": "P33261", "target_gene": null, "target_family": null, "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Active against 2 other target(s)", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: (S)-N-(1-(1-(4-fluorophenyl)-1H-indazol-4-ylamino)propan-2-yl)-2,4,6-trimethylbenzenesulfonamide\nSMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1\nTarget: P33261, protein\nContext: Active against 2 other target(s)\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1931"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID160843243", "compound_smiles": "CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)cc2)CC1", "compound_inchikey": "MYAGBISXZVERBS-UHFFFAOYSA-N", "target_uniprot": "P27695", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID160843243\nSMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)cc2)CC1\nTarget: P27695, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1932"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID14730646", "compound_smiles": "CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)cc1c32", "compound_inchikey": "LAMFLBUXIPOABX-UHFFFAOYSA-N", "target_uniprot": "P43116", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID14730646\nSMILES: CC1=CC(C)(C)N2C(=O)C3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)cc1c32\nTarget: P43116, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1933"} +{"class": "inactive", "correct_answer": "B", "difficulty": "hard", "compound_name": "SID24793159", "compound_smiles": "COC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1", "compound_inchikey": "KHJJAYIZQBZPRW-UHFFFAOYSA-N", "target_uniprot": "P63096", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Inactive (below detection threshold)", "pchembl_value": null, "publication_year": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: SID24793159\nSMILES: COC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1\nTarget: P63096, protein\nResult: Inactive (below detection threshold)\nEvidence: 1 assay(s), 1 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1934"} +{"class": "active", "correct_answer": "A", "difficulty": "hard", "compound_name": "(Z)-1-hydroxy-5-((6-hydroxy-3-oxobenzofuran-2(3H)-ylidene)methyl)pyridin-2(1H)-one", "compound_smiles": "O=C1/C(=C/c2ccc(=O)n(O)c2)Oc2cc(O)ccc21", "compound_inchikey": "SFGCAZJFHWIMTD-XGICHPGQSA-N", "target_uniprot": "P14679", "activity_type": "Ki", "activity_value_nm": 350.0, "pchembl_value": 6.46, "publication_year": 2023, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: (Z)-1-hydroxy-5-((6-hydroxy-3-oxobenzofuran-2(3H)-ylidene)methyl)pyridin-2(1H)-one\nSMILES: O=C1/C(=C/c2ccc(=O)n(O)c2)Oc2cc(O)ccc21\nTarget: P14679, protein\nActivity: Ki = 350.0 nM (pChEMBL 6.46)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "val", "question_id": "L1-1935"} +{"class": "active", "correct_answer": "A", "difficulty": "medium", "compound_name": "CHIDAMIDE", "compound_smiles": "Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1", "compound_inchikey": "WXHHICFWKXDFOW-BJMVGYQFSA-N", "target_uniprot": "Q969S8", "activity_type": "IC50", "activity_value_nm": 78.0, "pchembl_value": 7.11, "publication_year": 2019, "evidence_quality": "gold", "source_db": "ChEMBL", "target_gene": null, "target_family": null, "context_text": "Compound: CHIDAMIDE\nSMILES: Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1\nTarget: Q969S8, protein\nActivity: IC50 = 78.0 nM (pChEMBL 7.11)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1936"} +{"class": "inactive", "correct_answer": "B", "difficulty": "easy", "compound_name": "Neomacrophorin VI", "compound_smiles": "C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(CO)=CC2=O", "compound_inchikey": "DMFJIFKRJZSYLK-OQEMLODOSA-N", "target_uniprot": "P49721", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 2, "activity_description": "No significant activity at 10 µM; pChEMBL: 4.1", "pchembl_value": 4.119307671614713, "publication_year": 2019, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: Neomacrophorin VI\nSMILES: C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(CO)=CC2=O\nTarget: P49721, protein\nResult: No significant activity at 10 µM; pChEMBL: 4.1\nEvidence: 1 assay(s), 2 source(s)\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1937"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "US10463675, Example 117::US10980815, Ex. No. 117::US11197867, Example 117::US9663526, Example 117", "compound_smiles": "NC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cc1F", "compound_inchikey": "MZGQMNFTHHQGHY-XQQFMLRXSA-N", "target_uniprot": "P52333", "target_gene": "JAK3", "target_family": "kinase", "num_active_targets": 3, "num_inactive_targets": 1, "active_context": "Known active against: JAK2, TYK2, JAK1", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: US10463675, Example 117::US10980815, Ex. No. 117::US11197867, Example 117::US9663526, Example 117\nSMILES: NC(=O)c1ncc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cc1F\nTarget: JAK3 (P52333), kinase\nContext: Known active against: JAK2, TYK2, JAK1\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1938"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "medium", "compound_name": "Flavopiridol", "compound_smiles": "CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1", "compound_inchikey": "BIIVYFLTOXDAOV-UHFFFAOYSA-N", "target_uniprot": "P53778", "target_gene": "p38-gamma", "target_family": "kinase", "num_assays": 1, "num_sources": 1, "activity_description": "Single Kd measurement at threshold (DAVIS kinase panel)", "pchembl_value": 5.0, "evidence_quality": "bronze", "source_db": "DAVIS", "context_text": "Compound: Flavopiridol\nSMILES: CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1\nTarget: p38-gamma (P53778), kinase\nResult: Single Kd measurement at threshold (DAVIS kinase panel)\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "test", "question_id": "L1-1939"} +{"class": "inconclusive", "correct_answer": "C", "difficulty": "hard", "compound_name": "(R)-3-((4-fluoro-3-methylbenzyl)oxy)-1-(3-fluoro-4-methoxybenzyl)piperidine", "compound_smiles": "COc1ccc(CN2CCC[C@@H](OCc3ccc(F)c(C)c3)C2)cc1F", "compound_inchikey": "DICPGMOKBHQFRK-GOSISDBHSA-N", "target_uniprot": "P21728", "target_gene": null, "target_family": null, "num_assays": 1, "num_sources": 1, "activity_description": "Borderline activity near 10 µM threshold, single assay", "pchembl_value": null, "evidence_quality": "silver", "source_db": "NegBioDB", "context_text": "Compound: (R)-3-((4-fluoro-3-methylbenzyl)oxy)-1-(3-fluoro-4-methoxybenzyl)piperidine\nSMILES: COc1ccc(CN2CCC[C@@H](OCc3ccc(F)c(C)c3)C2)cc1F\nTarget: P21728, protein\nResult: Borderline activity near 10 µM threshold, single assay\nEvidence: 1 assay, single source\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1940"} +{"class": "conditional", "correct_answer": "D", "difficulty": "medium", "compound_name": "3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-N-(3-chlorophenyl)-4-methylbenzamide", "compound_smiles": "Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1", "compound_inchikey": "PEZXRLMFGPTMLG-UHFFFAOYSA-N", "target_uniprot": "P07948", "target_gene": "LYN", "target_family": "kinase", "num_active_targets": 2, "num_inactive_targets": 1, "active_context": "Known active against: LCK, VEGFR2", "evidence_quality": "silver", "source_db": "NegBioDB+ChEMBL", "context_text": "Compound: 3-(1-(6-aminopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-N-(3-chlorophenyl)-4-methylbenzamide\nSMILES: Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1\nTarget: LYN (P07948), kinase\nContext: Known active against: LCK, VEGFR2\nTested against this target: no significant activity at 10 µM\n\nWhat is the most likely interaction outcome for this compound-target pair?\nA) Active B) Inactive C) Inconclusive D) Conditionally active", "split": "fewshot", "question_id": "L1-1941"}