activity_comment string | activity_id int64 | assay_chembl_id string | assay_description string | assay_type string | bao_format string | bao_label string | canonical_smiles string | data_validity_comment null | document_chembl_id string | document_journal string | document_year int64 | molecule_chembl_id string | molecule_pref_name string | pchembl_value float64 | potential_duplicate int64 | qudt_units string | record_id int64 | relation string | src_id int64 | standard_flag int64 | standard_relation string | standard_type string | standard_units string | standard_value float64 | target_chembl_id string | target_organism string | target_pref_name string | target_tax_id string | text_value null | type string | units string | uo_units string | value string | ligand_efficiency__bei string | ligand_efficiency__le string | ligand_efficiency__lle string | ligand_efficiency__sei string | availability_type float64 | black_box_warning int64 | chirality int64 | first_approval float64 | helm_notation string | inorganic_flag int64 | max_phase string | molecule_type string | natural_product int64 | oral bool | parenteral bool | polymer_flag int64 | pref_name string | prodrug int64 | structure_type string | therapeutic_flag bool | topical bool | usan_stem string | usan_year float64 | withdrawn_flag bool | molecule_structures__canonical_smiles string | molecule_structures__molfile string | molecule_structures__standard_inchi string | molecule_structures__standard_inchi_key string | molecule_properties__alogp float64 | molecule_properties__aromatic_rings float64 | molecule_properties__full_molformula string | molecule_properties__full_mwt string | molecule_properties__hba float64 | molecule_properties__hbd float64 | molecule_properties__heavy_atoms float64 | molecule_properties__mw_freebase float64 | molecule_properties__np_likeness_score string | molecule_properties__num_ro5_violations float64 | molecule_properties__psa float64 | molecule_properties__qed_weighted float64 | molecule_properties__ro3_pass string | molecule_properties__rtb float64 | molecule_hierarchy__active_chembl_id string | molecule_hierarchy__molecule_chembl_id string | molecule_hierarchy__parent_chembl_id string | molecule_synonyms_flat string | cross_references_flat string | assay_category null | assay_cell_type string | assay_organism string | assay_strain string | assay_subcellular_fraction string | assay_tax_id float64 | assay_tissue string | assay_type_assay string | assay_type_description string | bao_format_assay string | bao_label_assay string | cell_chembl_id string | confidence_description string | confidence_score int64 | description string | document_chembl_id_assay string | relationship_description string | relationship_type string | src_assay_id null | src_id_assay int64 | target_chembl_id_assay string | tissue_chembl_id string | variant_sequence null | assay_parameters_flat string | target_organism_enriched string | target_pref_name_enriched string | species_group_flag bool | target_type string | tax_id float64 | uniprot_accession string | component_description string | component_type string | component_id float64 | n_components float64 | mechanism_of_action string | action_type string | direct_interaction float64 | disease_efficacy float64 | mechanism_comment string | selectivity_comment string | binding_site_comment string | mesh_headings string | efo_terms string | max_phase_for_ind string | n_indications float64 | doc__abstract string | doc__authors string | doc__doi string | doc__doi_chembl null | doc__first_page string | doc__issue string | doc__journal string | doc__patent_id null | doc__pubmed_id float64 | doc__src_id int64 | doc__title string | doc__volume string | doc__year int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
null | 50,645 | CHEMBL664848 | In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells. | B | BAO_0000219 | cell-based format | O=c1cc(-c2ccc(-c3csc4ccccc34)cc2)sc(N2CCOCC2)c1 | null | CHEMBL1136213 | Bioorg Med Chem Lett | 2,003 | CHEMBL102581 | null | 6.48 | 0 | http://www.openphacts.org/units/Nanomolar | 195,642 | = | 1 | 1 | = | IC50 | nM | 330 | CHEMBL3142 | Homo sapiens | DNA-dependent protein kinase catalytic subunit | 9606 | null | IC50 | uM | UO_0000065 | 0.33 | 15.98 | 0.32 | 0.99 | 21.94 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=c1cc(-c2ccc(-c3csc4ccccc34)cc2)sc(N2CCOCC2)c1 |
RDKit 2D
28 32 0 0 0 0 0 0 0 0999 V2000
2.7917 -0.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0792 -0.3625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 -0.7750 0.0000 C 0 0 0 0... | InChI=1S/C23H19NO2S2/c25-18-13-22(28-23(14-18)24-9-11-26-12-10-24)17-7-5-16(6-8-17)20-15-27-21-4-2-1-3-19(20)21/h1-8,13-15H,9-12H2 | ABOSKNBFTLZPNO-UHFFFAOYSA-N | 5.49 | 4 | C23H19NO2S2 | 405.54 | 5 | 0 | 28 | 405.54 | -1.15 | 1 | 29.54 | 0.45 | N | 3 | CHEMBL102581 | CHEMBL102581 | CHEMBL102581 | null | null | null | HeLa | null | null | null | null | null | B | Binding | BAO_0000219 | cell-based format | CHEMBL3308376 | Homologous single protein target assigned | 8 | In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human carcinoma) cells. | CHEMBL1136213 | Homologous protein target assigned | H | null | 1 | CHEMBL3142 | null | null | null | Homo sapiens | DNA-dependent protein kinase catalytic subunit | false | SINGLE PROTEIN | 9,606 | P78527 | DNA-dependent protein kinase catalytic subunit | PROTEIN | 1,467 | 1 | null | null | null | null | null | null | null | null | null | null | null | 6-aryl-2-morpholin-4-yl-4H-pyran-4-ones and 6-aryl-2-morpholin-4-yl-4H-thiopyran-4-ones were synthesised and evaluated as potential inhibitors of the DNA repair enzyme DNA-dependent protein kinase (DNA-PK). Several compounds in each series exhibited superior activity to the chromenone LY294002, and were of comparable p... | Hollick JJ, Golding BT, Hardcastle IR, Martin N, Richardson C, Rigoreau LJ, Smith GC, Griffin RJ. | 10.1016/s0960-894x(03)00652-8 | null | 3083 | 18 | Bioorg Med Chem Lett | null | 12,941,339 | 1 | 2,6-disubstituted pyran-4-one and thiopyran-4-one inhibitors of DNA-Dependent protein kinase (DNA-PK). | 13 | 2,003 |
null | 50,646 | CHEMBL672162 | Displacement of [3H]-YM 09151 from D2 receptor | B | BAO_0000357 | single protein format | O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3 | null | CHEMBL1136593 | Bioorg Med Chem Lett | 2,003 | CHEMBL352207 | null | 6.94 | 0 | http://www.openphacts.org/units/Nanomolar | 316,535 | = | 1 | 1 | = | Ki | nM | 116 | CHEMBL217 | Homo sapiens | D(2) dopamine receptor | 9606 | null | Ki | nM | UO_0000065 | 116.0 | 17.52 | 0.34 | 3.58 | 25.89 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3 |
RDKit 2D
28 32 0 0 0 0 0 0 0 0999 V2000
2.5917 -2.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4292 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 -3.3500 0.0000 C 0 0 0 0... | InChI=1S/C23H26ClN3O/c24-20-7-4-17(5-8-20)16-25-12-14-26(15-13-25)21-9-6-18-2-1-3-19-10-11-27(22(18)19)23(21)28/h1-5,7-8,21H,6,9-16H2 | MDCLDPYRUQCBTL-UHFFFAOYSA-N | 3.36 | 2 | C23H26ClN3O | 395.93 | 3 | 0 | 28 | 395.93 | -0.99 | 0 | 26.79 | 0.8 | N | 3 | CHEMBL352207 | CHEMBL352207 | CHEMBL352207 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Displacement of [3H]-YM 09151 from D2 receptor | CHEMBL1136593 | Homologous protein target assigned | H | null | 1 | CHEMBL217 | null | null | null | Homo sapiens | D(2) dopamine receptor | false | SINGLE PROTEIN | 9,606 | P14416 | D(2) dopamine receptor | PROTEIN | 129 | 1 | null | null | null | null | null | null | null | null | null | null | null | 5-piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives were designed, synthesized, and identified as a new series of mixed dopamine D(2)/D(4) receptor antagonists. This series featured a rigid tricyclic ring system as an important pharmacophore core structure for high binding affinity. Molecular m... | Zhao H, Zhang X, Hodgetts K, Thurkauf A, Hammer J, Chandrasekhar J, Kieltyka A, Brodbeck R, Rachwal S, Primus R, Manly C. | 10.1016/s0960-894x(02)01056-9 | null | 701 | 4 | Bioorg Med Chem Lett | null | 12,639,562 | 1 | Design, synthesis, and discovery of 5-piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives: a novel series of mixed dopamine D2/D4 receptor antagonist. | 13 | 2,003 |
null | 50,647 | CHEMBL674047 | Displacement of [3H]-YM 09151 from D4 receptor | B | BAO_0000357 | single protein format | O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3 | null | CHEMBL1136593 | Bioorg Med Chem Lett | 2,003 | CHEMBL352207 | null | 8.3 | 0 | http://www.openphacts.org/units/Nanomolar | 316,535 | = | 1 | 1 | = | Ki | nM | 5 | CHEMBL219 | Homo sapiens | D(4) dopamine receptor | 9606 | null | Ki | nM | UO_0000065 | 5.0 | 20.97 | 0.40 | 4.94 | 30.99 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3 |
RDKit 2D
28 32 0 0 0 0 0 0 0 0999 V2000
2.5917 -2.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4292 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 -3.3500 0.0000 C 0 0 0 0... | InChI=1S/C23H26ClN3O/c24-20-7-4-17(5-8-20)16-25-12-14-26(15-13-25)21-9-6-18-2-1-3-19-10-11-27(22(18)19)23(21)28/h1-5,7-8,21H,6,9-16H2 | MDCLDPYRUQCBTL-UHFFFAOYSA-N | 3.36 | 2 | C23H26ClN3O | 395.93 | 3 | 0 | 28 | 395.93 | -0.99 | 0 | 26.79 | 0.8 | N | 3 | CHEMBL352207 | CHEMBL352207 | CHEMBL352207 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Displacement of [3H]-YM 09151 from D4 receptor | CHEMBL1136593 | Direct protein target assigned | D | null | 1 | CHEMBL219 | null | null | null | Homo sapiens | D(4) dopamine receptor | false | SINGLE PROTEIN | 9,606 | P21917 | D(4) dopamine receptor | PROTEIN | 174 | 1 | null | null | null | null | null | null | null | null | null | null | null | 5-piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives were designed, synthesized, and identified as a new series of mixed dopamine D(2)/D(4) receptor antagonists. This series featured a rigid tricyclic ring system as an important pharmacophore core structure for high binding affinity. Molecular m... | Zhao H, Zhang X, Hodgetts K, Thurkauf A, Hammer J, Chandrasekhar J, Kieltyka A, Brodbeck R, Rachwal S, Primus R, Manly C. | 10.1016/s0960-894x(02)01056-9 | null | 701 | 4 | Bioorg Med Chem Lett | null | 12,639,562 | 1 | Design, synthesis, and discovery of 5-piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives: a novel series of mixed dopamine D2/D4 receptor antagonist. | 13 | 2,003 |
null | 50,648 | CHEMBL651981 | Displacement of [3H]prazosin from alpha-1 adrenergic receptor of rat brain homogenate | B | BAO_0000019 | assay format | O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3 | null | CHEMBL1136593 | Bioorg Med Chem Lett | 2,003 | CHEMBL352207 | null | 5.64 | 0 | http://www.openphacts.org/units/Nanomolar | 316,535 | = | 1 | 1 | = | Ki | nM | 2,284 | CHEMBL1907610 | Rattus norvegicus | Adrenergic receptor alpha-1 | 10116 | null | Ki | nM | UO_0000065 | 2284.0 | 14.25 | 0.28 | 2.28 | 21.06 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3 |
RDKit 2D
28 32 0 0 0 0 0 0 0 0999 V2000
2.5917 -2.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4292 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 -3.3500 0.0000 C 0 0 0 0... | InChI=1S/C23H26ClN3O/c24-20-7-4-17(5-8-20)16-25-12-14-26(15-13-25)21-9-6-18-2-1-3-19-10-11-27(22(18)19)23(21)28/h1-5,7-8,21H,6,9-16H2 | MDCLDPYRUQCBTL-UHFFFAOYSA-N | 3.36 | 2 | C23H26ClN3O | 395.93 | 3 | 0 | 28 | 395.93 | -0.99 | 0 | 26.79 | 0.8 | N | 3 | CHEMBL352207 | CHEMBL352207 | CHEMBL352207 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Brain | B | Binding | BAO_0000019 | assay format | null | Multiple direct protein targets may be assigned | 5 | Displacement of [3H]prazosin from alpha-1 adrenergic receptor of rat brain homogenate | CHEMBL1136593 | Direct protein target assigned | D | null | 1 | CHEMBL1907610 | CHEMBL3638188 | null | null | Rattus norvegicus | Adrenergic receptor alpha-1 | false | PROTEIN FAMILY | 10,116 | P15823 | Alpha-1B adrenergic receptor | PROTEIN | 25 | 3 | null | null | null | null | null | null | null | null | null | null | null | 5-piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives were designed, synthesized, and identified as a new series of mixed dopamine D(2)/D(4) receptor antagonists. This series featured a rigid tricyclic ring system as an important pharmacophore core structure for high binding affinity. Molecular m... | Zhao H, Zhang X, Hodgetts K, Thurkauf A, Hammer J, Chandrasekhar J, Kieltyka A, Brodbeck R, Rachwal S, Primus R, Manly C. | 10.1016/s0960-894x(02)01056-9 | null | 701 | 4 | Bioorg Med Chem Lett | null | 12,639,562 | 1 | Design, synthesis, and discovery of 5-piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives: a novel series of mixed dopamine D2/D4 receptor antagonist. | 13 | 2,003 |
null | 50,649 | CHEMBL673092 | D2 receptor functional activity was measured through reversal of quinpirole inhibited, forskolin stimulated cAMP production from whole cells | F | BAO_0000019 | assay format | O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3 | null | CHEMBL1136593 | Bioorg Med Chem Lett | 2,003 | CHEMBL352207 | null | 7.21 | 0 | http://www.openphacts.org/units/Nanomolar | 316,535 | = | 1 | 1 | = | Ki | nM | 62 | CHEMBL217 | Homo sapiens | D(2) dopamine receptor | 9606 | null | Ki | nM | UO_0000065 | 62.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3 |
RDKit 2D
28 32 0 0 0 0 0 0 0 0999 V2000
2.5917 -2.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4292 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 -3.3500 0.0000 C 0 0 0 0... | InChI=1S/C23H26ClN3O/c24-20-7-4-17(5-8-20)16-25-12-14-26(15-13-25)21-9-6-18-2-1-3-19-10-11-27(22(18)19)23(21)28/h1-5,7-8,21H,6,9-16H2 | MDCLDPYRUQCBTL-UHFFFAOYSA-N | 3.36 | 2 | C23H26ClN3O | 395.93 | 3 | 0 | 28 | 395.93 | -0.99 | 0 | 26.79 | 0.8 | N | 3 | CHEMBL352207 | CHEMBL352207 | CHEMBL352207 | null | null | null | null | null | null | null | null | null | F | Functional | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | D2 receptor functional activity was measured through reversal of quinpirole inhibited, forskolin stimulated cAMP production from whole cells | CHEMBL1136593 | Homologous protein target assigned | H | null | 1 | CHEMBL217 | null | null | null | Homo sapiens | D(2) dopamine receptor | false | SINGLE PROTEIN | 9,606 | P14416 | D(2) dopamine receptor | PROTEIN | 129 | 1 | null | null | null | null | null | null | null | null | null | null | null | 5-piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives were designed, synthesized, and identified as a new series of mixed dopamine D(2)/D(4) receptor antagonists. This series featured a rigid tricyclic ring system as an important pharmacophore core structure for high binding affinity. Molecular m... | Zhao H, Zhang X, Hodgetts K, Thurkauf A, Hammer J, Chandrasekhar J, Kieltyka A, Brodbeck R, Rachwal S, Primus R, Manly C. | 10.1016/s0960-894x(02)01056-9 | null | 701 | 4 | Bioorg Med Chem Lett | null | 12,639,562 | 1 | Design, synthesis, and discovery of 5-piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives: a novel series of mixed dopamine D2/D4 receptor antagonist. | 13 | 2,003 |
null | 50,650 | CHEMBL879551 | D4 receptor functional activity was measured inhibition of quinpirole stimulated [35S]GTP-gamma-S binding from cell membranes. | F | BAO_0000019 | assay format | O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3 | null | CHEMBL1136593 | Bioorg Med Chem Lett | 2,003 | CHEMBL352207 | null | 8.52 | 0 | http://www.openphacts.org/units/Nanomolar | 316,535 | = | 1 | 1 | = | Ki | nM | 3 | CHEMBL219 | Homo sapiens | D(4) dopamine receptor | 9606 | null | Ki | nM | UO_0000065 | 3.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C1C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2cccc3c2N1CC3 |
RDKit 2D
28 32 0 0 0 0 0 0 0 0999 V2000
2.5917 -2.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4292 -2.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 -3.3500 0.0000 C 0 0 0 0... | InChI=1S/C23H26ClN3O/c24-20-7-4-17(5-8-20)16-25-12-14-26(15-13-25)21-9-6-18-2-1-3-19-10-11-27(22(18)19)23(21)28/h1-5,7-8,21H,6,9-16H2 | MDCLDPYRUQCBTL-UHFFFAOYSA-N | 3.36 | 2 | C23H26ClN3O | 395.93 | 3 | 0 | 28 | 395.93 | -0.99 | 0 | 26.79 | 0.8 | N | 3 | CHEMBL352207 | CHEMBL352207 | CHEMBL352207 | null | null | null | null | null | null | null | null | null | F | Functional | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | D4 receptor functional activity was measured inhibition of quinpirole stimulated [35S]GTP-gamma-S binding from cell membranes. | CHEMBL1136593 | Homologous protein target assigned | H | null | 1 | CHEMBL219 | null | null | null | Homo sapiens | D(4) dopamine receptor | false | SINGLE PROTEIN | 9,606 | P21917 | D(4) dopamine receptor | PROTEIN | 174 | 1 | null | null | null | null | null | null | null | null | null | null | null | 5-piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives were designed, synthesized, and identified as a new series of mixed dopamine D(2)/D(4) receptor antagonists. This series featured a rigid tricyclic ring system as an important pharmacophore core structure for high binding affinity. Molecular m... | Zhao H, Zhang X, Hodgetts K, Thurkauf A, Hammer J, Chandrasekhar J, Kieltyka A, Brodbeck R, Rachwal S, Primus R, Manly C. | 10.1016/s0960-894x(02)01056-9 | null | 701 | 4 | Bioorg Med Chem Lett | null | 12,639,562 | 1 | Design, synthesis, and discovery of 5-piperazinyl-1,2,6,7-tetrahydro-5H-azepino[3,2,1-hi]indol-4-one derivatives: a novel series of mixed dopamine D2/D4 receptor antagonist. | 13 | 2,003 |
null | 50,651 | CHEMBL649313 | Binding affinity towards Angiotensin II receptor, type 1 in rat aortic smooth muscle cells using 0.2 nM [125I]-labeled Sar-Ile-angiotensin II | B | BAO_0000019 | assay format | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C)c1)C(=O)CCCC2 | null | CHEMBL1145765 | Bioorg Med Chem Lett | 2,003 | CHEMBL12013 | null | 8.7 | 0 | http://www.openphacts.org/units/Nanomolar | 10,601 | = | 1 | 1 | = | Ki | nM | 2 | CHEMBL2094250 | Rattus norvegicus | Angiotensin II receptor (AT-1) type-1 | 10116 | null | Ki | nM | UO_0000065 | 2.0 | 15.91 | 0.30 | 2.53 | 8.12 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C)c1)C(=O)CCCC2 |
RDKit 2D
39 43 0 0 0 0 0 0 0 0999 V2000
4.2417 -0.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 -0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -0.3042 0.0000 C 0 0 0 0... | InChI=1S/C30H34N4O4S/c1-5-10-28-31-25-12-7-8-13-26(35)29(25)34(28)18-22-15-16-23(19(2)17-22)24-11-6-9-14-27(24)39(36,37)33-30-20(3)21(4)32-38-30/h6,9,11,14-17,33H,5,7-8,10,12-13,18H2,1-4H3 | GUILESAVAVIDIH-UHFFFAOYSA-N | 6.17 | 4 | C30H34N4O4S | 546.69 | 7 | 1 | 39 | 546.69 | -1.39 | 2 | 107.09 | 0.26 | N | 8 | CHEMBL12013 | CHEMBL12013 | CHEMBL12013 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000019 | assay format | null | Multiple homologous protein targets may be assigned | 4 | Binding affinity towards Angiotensin II receptor, type 1 in rat aortic smooth muscle cells using 0.2 nM [125I]-labeled Sar-Ile-angiotensin II | CHEMBL1145765 | Homologous protein target assigned | H | null | 1 | CHEMBL2094250 | null | null | null | Rattus norvegicus | Angiotensin II receptor (AT-1) type-1 | false | PROTEIN FAMILY | 10,116 | P29089 | Type-1 angiotensin II receptor B | PROTEIN | 1,661 | 2 | null | null | null | null | null | null | null | null | null | null | null | A series of 4'-[(imidazol-1-yl)methyl]biphenylsulfonamides has potent antagonist activity against both angiotensin II AT(1) and endothelin ET(A) receptors. Such dual-acting antagonists could have utility in the treatment of hypertension, heart failure, and other cardiovascular diseases in a broad patient population. Ce... | Tellew JE, Baska RA, Beyer SM, Carlson KE, Cornelius LA, Fadnis L, Gu Z, Kunst BL, Kowala MC, Monshizadegan H, Murugesan N, Ryan CS, Valentine MT, Yang Y, Macor JE. | 10.1016/s0960-894x(03)00018-0 | null | 1093 | 6 | Bioorg Med Chem Lett | null | 12,643,919 | 1 | Discovery of 4'-[(imidazol-1-yl)methyl]biphenyl-2-sulfonamides as dual endothelin/angiotensin II receptor antagonists. | 13 | 2,003 |
null | 50,652 | CHEMBL678556 | Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1 | B | BAO_0000219 | cell-based format | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C)c1)C(=O)CCCC2 | null | CHEMBL1145765 | Bioorg Med Chem Lett | 2,003 | CHEMBL12013 | null | 7.89 | 0 | http://www.openphacts.org/units/Nanomolar | 10,601 | = | 1 | 1 | = | Ki | nM | 13 | CHEMBL252 | Homo sapiens | Endothelin-1 receptor | 9606 | null | Ki | nM | UO_0000065 | 13.0 | 14.43 | 0.28 | 1.72 | 7.36 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C)c1)C(=O)CCCC2 |
RDKit 2D
39 43 0 0 0 0 0 0 0 0999 V2000
4.2417 -0.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 -0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -0.3042 0.0000 C 0 0 0 0... | InChI=1S/C30H34N4O4S/c1-5-10-28-31-25-12-7-8-13-26(35)29(25)34(28)18-22-15-16-23(19(2)17-22)24-11-6-9-14-27(24)39(36,37)33-30-20(3)21(4)32-38-30/h6,9,11,14-17,33H,5,7-8,10,12-13,18H2,1-4H3 | GUILESAVAVIDIH-UHFFFAOYSA-N | 6.17 | 4 | C30H34N4O4S | 546.69 | 7 | 1 | 39 | 546.69 | -1.39 | 2 | 107.09 | 0.26 | N | 8 | CHEMBL12013 | CHEMBL12013 | CHEMBL12013 | null | null | null | CHO-K1 | null | null | null | null | null | B | Binding | BAO_0000219 | cell-based format | CHEMBL3307512 | Homologous single protein target assigned | 8 | Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1 | CHEMBL1145765 | Homologous protein target assigned | H | null | 1 | CHEMBL252 | null | null | null | Homo sapiens | Endothelin-1 receptor | false | SINGLE PROTEIN | 9,606 | P25101 | Endothelin-1 receptor | PROTEIN | 234 | 1 | null | null | null | null | null | null | null | null | null | null | null | A series of 4'-[(imidazol-1-yl)methyl]biphenylsulfonamides has potent antagonist activity against both angiotensin II AT(1) and endothelin ET(A) receptors. Such dual-acting antagonists could have utility in the treatment of hypertension, heart failure, and other cardiovascular diseases in a broad patient population. Ce... | Tellew JE, Baska RA, Beyer SM, Carlson KE, Cornelius LA, Fadnis L, Gu Z, Kunst BL, Kowala MC, Monshizadegan H, Murugesan N, Ryan CS, Valentine MT, Yang Y, Macor JE. | 10.1016/s0960-894x(03)00018-0 | null | 1093 | 6 | Bioorg Med Chem Lett | null | 12,643,919 | 1 | Discovery of 4'-[(imidazol-1-yl)methyl]biphenyl-2-sulfonamides as dual endothelin/angiotensin II receptor antagonists. | 13 | 2,003 |
null | 50,653 | CHEMBL775502 | Compound at peroral dose 30 uM/kg was tested in vivo for the inhibition of angiotensin II (A II) pressor effect in rat | F | BAO_0000218 | organism-based format | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C)c1)C(=O)CCCC2 | null | CHEMBL1145765 | Bioorg Med Chem Lett | 2,003 | CHEMBL12013 | null | null | 0 | null | 10,601 | = | 1 | 0 | = | AOC | null | 1,200 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | AOC | null | null | 1200.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C)c1)C(=O)CCCC2 |
RDKit 2D
39 43 0 0 0 0 0 0 0 0999 V2000
4.2417 -0.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 -0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -0.3042 0.0000 C 0 0 0 0... | InChI=1S/C30H34N4O4S/c1-5-10-28-31-25-12-7-8-13-26(35)29(25)34(28)18-22-15-16-23(19(2)17-22)24-11-6-9-14-27(24)39(36,37)33-30-20(3)21(4)32-38-30/h6,9,11,14-17,33H,5,7-8,10,12-13,18H2,1-4H3 | GUILESAVAVIDIH-UHFFFAOYSA-N | 6.17 | 4 | C30H34N4O4S | 546.69 | 7 | 1 | 39 | 546.69 | -1.39 | 2 | 107.09 | 0.26 | N | 8 | CHEMBL12013 | CHEMBL12013 | CHEMBL12013 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Compound at peroral dose 30 uM/kg was tested in vivo for the inhibition of angiotensin II (A II) pressor effect in rat | CHEMBL1145765 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | null | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | A series of 4'-[(imidazol-1-yl)methyl]biphenylsulfonamides has potent antagonist activity against both angiotensin II AT(1) and endothelin ET(A) receptors. Such dual-acting antagonists could have utility in the treatment of hypertension, heart failure, and other cardiovascular diseases in a broad patient population. Ce... | Tellew JE, Baska RA, Beyer SM, Carlson KE, Cornelius LA, Fadnis L, Gu Z, Kunst BL, Kowala MC, Monshizadegan H, Murugesan N, Ryan CS, Valentine MT, Yang Y, Macor JE. | 10.1016/s0960-894x(03)00018-0 | null | 1093 | 6 | Bioorg Med Chem Lett | null | 12,643,919 | 1 | Discovery of 4'-[(imidazol-1-yl)methyl]biphenyl-2-sulfonamides as dual endothelin/angiotensin II receptor antagonists. | 13 | 2,003 |
null | 50,654 | CHEMBL775126 | Maximum blood pressure decrease in rats | F | BAO_0000218 | organism-based format | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C)c1)C(=O)CCCC2 | null | CHEMBL1145765 | Bioorg Med Chem Lett | 2,003 | CHEMBL12013 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 10,601 | = | 1 | 0 | = | BP | % | 23 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | BP | % | UO_0000187 | 23.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C)c1)C(=O)CCCC2 |
RDKit 2D
39 43 0 0 0 0 0 0 0 0999 V2000
4.2417 -0.6500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0333 -0.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -0.3042 0.0000 C 0 0 0 0... | InChI=1S/C30H34N4O4S/c1-5-10-28-31-25-12-7-8-13-26(35)29(25)34(28)18-22-15-16-23(19(2)17-22)24-11-6-9-14-27(24)39(36,37)33-30-20(3)21(4)32-38-30/h6,9,11,14-17,33H,5,7-8,10,12-13,18H2,1-4H3 | GUILESAVAVIDIH-UHFFFAOYSA-N | 6.17 | 4 | C30H34N4O4S | 546.69 | 7 | 1 | 39 | 546.69 | -1.39 | 2 | 107.09 | 0.26 | N | 8 | CHEMBL12013 | CHEMBL12013 | CHEMBL12013 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | Blood | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Maximum blood pressure decrease in rats | CHEMBL1145765 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | CHEMBL3638178 | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | A series of 4'-[(imidazol-1-yl)methyl]biphenylsulfonamides has potent antagonist activity against both angiotensin II AT(1) and endothelin ET(A) receptors. Such dual-acting antagonists could have utility in the treatment of hypertension, heart failure, and other cardiovascular diseases in a broad patient population. Ce... | Tellew JE, Baska RA, Beyer SM, Carlson KE, Cornelius LA, Fadnis L, Gu Z, Kunst BL, Kowala MC, Monshizadegan H, Murugesan N, Ryan CS, Valentine MT, Yang Y, Macor JE. | 10.1016/s0960-894x(03)00018-0 | null | 1093 | 6 | Bioorg Med Chem Lett | null | 12,643,919 | 1 | Discovery of 4'-[(imidazol-1-yl)methyl]biphenyl-2-sulfonamides as dual endothelin/angiotensin II receptor antagonists. | 13 | 2,003 |
null | 50,655 | CHEMBL857692 | Inhibitory concentration against HCV NS3 protease was determined | B | BAO_0000357 | single protein format | CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCc1ccccc1 | null | CHEMBL1136650 | Bioorg Med Chem Lett | 2,003 | CHEMBL13447 | null | 4.96 | 0 | http://www.openphacts.org/units/Nanomolar | 12,759 | = | 1 | 1 | = | IC50 | nM | 11,000 | CHEMBL4620 | Hepatitis C virus genotype 1a (isolate 1) (HCV) | Genome polyprotein | 11104 | null | IC50 | uM | UO_0000065 | 11.0 | 7.02 | 0.13 | 1.57 | 2.63 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCc1ccccc1 |
RDKit 2D
51 53 0 0 1 0 0 0 0 0999 V2000
9.0500 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7625 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 -3.3667 0.0000 C 0 0 0 0... | InChI=1S/C38H55N7O6/c1-6-25(5)32(45-35(48)29(20-24(3)4)43-36(49)31-23-39-18-19-40-31)37(50)44-30(21-26-14-10-8-11-15-26)34(47)42-28(7-2)33(46)38(51)41-22-27-16-12-9-13-17-27/h9,12-13,16-19,23-26,28-30,32H,6-8,10-11,14-15,20-22H2,1-5H3,(H,41,51)(H,42,47)(H,43,49)(H,44,50)(H,45,48)/t25-,28-,29-,30-,32-/m0/s1 | LPBCOZYJBRHXCB-HNXJGGLFSA-N | 3.39 | 2 | C38H55N7O6 | 705.90 | 8 | 5 | 51 | 705.9 | -0.44 | 1 | 188.35 | 0.14 | N | 19 | CHEMBL13447 | CHEMBL13447 | CHEMBL13447 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory concentration against HCV NS3 protease was determined | CHEMBL1136650 | Homologous protein target assigned | H | null | 1 | CHEMBL4620 | null | null | null | Hepatitis C virus genotype 1a (isolate 1) (HCV) | Genome polyprotein | false | SINGLE PROTEIN | 11,104 | P26664 | Genome polyprotein | PROTEIN | 5,042 | 1 | null | null | null | null | null | null | null | null | null | null | null | Using a tetrapeptide-based alpha-ketoamide template, various amines and amino acids were incorporated to explore the prime side of the HCV NS3 protease catalytic site. Glycine carboxylic acid was found to be the most effective prime group. Further optimization yielded an inhibitor with IC(50) of 0.060 microM. | Han W, Hu Z, Jiang X, Wasserman ZR, Decicco CP. | 10.1016/s0960-894x(03)00031-3 | null | 1111 | 6 | Bioorg Med Chem Lett | null | 12,643,923 | 1 | Glycine alpha-ketoamides as HCV NS3 protease inhibitors. | 13 | 2,003 |
null | 50,657 | CHEMBL687057 | Inhibition of human colon carcinoma (HCT116) cell proliferation | F | BAO_0000219 | cell-based format | O=C1NC(=O)c2c1c1nc3ccccc3cc1c1[nH]c3ccccc3c21 | null | CHEMBL1136670 | Bioorg Med Chem Lett | 2,003 | CHEMBL282276 | null | 5.26 | 0 | http://www.openphacts.org/units/Nanomolar | 27,347 | = | 1 | 1 | = | IC50 | nM | 5,510 | CHEMBL394 | Homo sapiens | HCT-116 | 9606 | null | IC50 | uM | UO_0000065 | 5.51 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C1NC(=O)c2c1c1nc3ccccc3cc1c1[nH]c3ccccc3c21 |
RDKit 2D
26 31 0 0 0 0 0 0 0 0999 V2000
1.4375 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6042 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7625 -1.4292 0.0000 C 0 0 0 0... | InChI=1S/C21H11N3O2/c25-20-16-15-11-6-2-4-8-14(11)23-18(15)12-9-10-5-1-3-7-13(10)22-19(12)17(16)21(26)24-20/h1-9,23H,(H,24,25,26) | NZMMZWZWITYZSS-UHFFFAOYSA-N | 3.91 | 5 | C21H11N3O2 | 337.34 | 3 | 2 | 26 | 337.34 | 0.04 | 0 | 74.85 | 0.33 | N | 0 | CHEMBL282276 | CHEMBL282276 | CHEMBL282276 | null | null | null | HCT-116 | Homo sapiens | null | null | 9,606 | null | F | Functional | BAO_0000219 | cell-based format | CHEMBL3308372 | Target assigned is non-molecular | 1 | Inhibition of human colon carcinoma (HCT116) cell proliferation | CHEMBL1136670 | Non-molecular target assigned | N | null | 1 | CHEMBL394 | null | null | null | Homo sapiens | HCT-116 | false | CELL-LINE | 9,606 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | A novel series of pyrrolo[3,4-c] carbazoles fused with a quinolinyl/isoquinolinyl moiety were synthesized and their D1/CDK4 inhibitory and antiproliferative activity were evaluated. Compound 8H, 14H-isoquinolinyl[6,5-a]-pyrrolo[3,4-c]carbazole-7,9-dione (1d) was found to be a highly potent D1/CDK4 inhibitor with an IC(... | Zhu G, Conner S, Zhou X, Shih C, Brooks HB, Considine E, Dempsey JA, Ogg C, Patel B, Schultz RM, Spencer CD, Teicher B, Watkins SA. | 10.1016/s0960-894x(03)00133-1 | null | 1231 | 7 | Bioorg Med Chem Lett | null | 12,657,252 | 1 | Synthesis of quinolinyl/isoquinolinyl[a]pyrrolo [3,4-c] carbazoles as cyclin D1/CDK4 inhibitors. | 13 | 2,003 |
null | 50,658 | CHEMBL872838 | Inhibition of non-small cell lung carcinoma (NCI-460) cell proliferation | F | BAO_0000219 | cell-based format | O=C1NC(=O)c2c1c1nc3ccccc3cc1c1[nH]c3ccccc3c21 | null | CHEMBL1136670 | Bioorg Med Chem Lett | 2,003 | CHEMBL282276 | null | 5.39 | 0 | http://www.openphacts.org/units/Nanomolar | 27,347 | = | 1 | 1 | = | IC50 | nM | 4,040 | CHEMBL396 | Homo sapiens | NCI-H460 | 9606 | null | IC50 | uM | UO_0000065 | 4.04 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C1NC(=O)c2c1c1nc3ccccc3cc1c1[nH]c3ccccc3c21 |
RDKit 2D
26 31 0 0 0 0 0 0 0 0999 V2000
1.4375 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6042 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7625 -1.4292 0.0000 C 0 0 0 0... | InChI=1S/C21H11N3O2/c25-20-16-15-11-6-2-4-8-14(11)23-18(15)12-9-10-5-1-3-7-13(10)22-19(12)17(16)21(26)24-20/h1-9,23H,(H,24,25,26) | NZMMZWZWITYZSS-UHFFFAOYSA-N | 3.91 | 5 | C21H11N3O2 | 337.34 | 3 | 2 | 26 | 337.34 | 0.04 | 0 | 74.85 | 0.33 | N | 0 | CHEMBL282276 | CHEMBL282276 | CHEMBL282276 | null | null | null | NCI-H460 | Homo sapiens | null | null | 9,606 | null | F | Functional | BAO_0000219 | cell-based format | CHEMBL3307677 | Target assigned is non-molecular | 1 | Inhibition of non-small cell lung carcinoma (NCI-460) cell proliferation | CHEMBL1136670 | Non-molecular target assigned | N | null | 1 | CHEMBL396 | null | null | null | Homo sapiens | NCI-H460 | false | CELL-LINE | 9,606 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | A novel series of pyrrolo[3,4-c] carbazoles fused with a quinolinyl/isoquinolinyl moiety were synthesized and their D1/CDK4 inhibitory and antiproliferative activity were evaluated. Compound 8H, 14H-isoquinolinyl[6,5-a]-pyrrolo[3,4-c]carbazole-7,9-dione (1d) was found to be a highly potent D1/CDK4 inhibitor with an IC(... | Zhu G, Conner S, Zhou X, Shih C, Brooks HB, Considine E, Dempsey JA, Ogg C, Patel B, Schultz RM, Spencer CD, Teicher B, Watkins SA. | 10.1016/s0960-894x(03)00133-1 | null | 1231 | 7 | Bioorg Med Chem Lett | null | 12,657,252 | 1 | Synthesis of quinolinyl/isoquinolinyl[a]pyrrolo [3,4-c] carbazoles as cyclin D1/CDK4 inhibitors. | 13 | 2,003 |
null | 50,659 | CHEMBL666090 | Inhibitory activity against cyclin D1/ (cyclin dependent kinase) CDK4 | B | BAO_0000223 | protein complex format | CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5cnc4c21)C(=O)NC3=O | null | CHEMBL1136670 | Bioorg Med Chem Lett | 2,003 | CHEMBL21042 | null | 6.77 | 0 | http://www.openphacts.org/units/Nanomolar | 27,340 | = | 1 | 1 | = | IC50 | nM | 170 | CHEMBL1907601 | Homo sapiens | Cyclin-dependent kinase 4/cyclin D1 | 9606 | null | IC50 | uM | UO_0000065 | 0.17 | 16.02 | 0.29 | 2.44 | 10.07 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5cnc4c21)C(=O)NC3=O |
RDKit 2D
32 37 0 0 0 0 0 0 0 0999 V2000
-1.3333 -1.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8458 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9958 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 0.8458 0.0000 C 0 0 0 0... | InChI=1S/C26H22N4O2/c1-29(2)12-7-13-30-18-11-6-5-10-17(18)20-22-21(25(31)28-26(22)32)19-16-9-4-3-8-15(16)14-27-23(19)24(20)30/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,28,31,32) | KAXKXSIEQWCCLP-UHFFFAOYSA-N | 4.33 | 5 | C26H22N4O2 | 422.49 | 5 | 1 | 32 | 422.49 | -0.38 | 0 | 67.23 | 0.35 | N | 4 | CHEMBL21042 | CHEMBL21042 | CHEMBL21042 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000223 | protein complex format | null | Homologous protein complex subunits assigned | 6 | Inhibitory activity against cyclin D1/ (cyclin dependent kinase) CDK4 | CHEMBL1136670 | Homologous protein target assigned | H | null | 1 | CHEMBL1907601 | null | null | null | Homo sapiens | Cyclin-dependent kinase 4/cyclin D1 | false | PROTEIN COMPLEX | 9,606 | P11802 | Cyclin-dependent kinase 4 | PROTEIN | 17 | 2 | null | null | null | null | null | null | null | null | null | null | null | A novel series of pyrrolo[3,4-c] carbazoles fused with a quinolinyl/isoquinolinyl moiety were synthesized and their D1/CDK4 inhibitory and antiproliferative activity were evaluated. Compound 8H, 14H-isoquinolinyl[6,5-a]-pyrrolo[3,4-c]carbazole-7,9-dione (1d) was found to be a highly potent D1/CDK4 inhibitor with an IC(... | Zhu G, Conner S, Zhou X, Shih C, Brooks HB, Considine E, Dempsey JA, Ogg C, Patel B, Schultz RM, Spencer CD, Teicher B, Watkins SA. | 10.1016/s0960-894x(03)00133-1 | null | 1231 | 7 | Bioorg Med Chem Lett | null | 12,657,252 | 1 | Synthesis of quinolinyl/isoquinolinyl[a]pyrrolo [3,4-c] carbazoles as cyclin D1/CDK4 inhibitors. | 13 | 2,003 |
null | 50,660 | CHEMBL687057 | Inhibition of human colon carcinoma (HCT116) cell proliferation | F | BAO_0000219 | cell-based format | CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5cnc4c21)C(=O)NC3=O | null | CHEMBL1136670 | Bioorg Med Chem Lett | 2,003 | CHEMBL21042 | null | 6.51 | 0 | http://www.openphacts.org/units/Nanomolar | 27,340 | = | 1 | 1 | = | IC50 | nM | 310 | CHEMBL394 | Homo sapiens | HCT-116 | 9606 | null | IC50 | uM | UO_0000065 | 0.31 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5cnc4c21)C(=O)NC3=O |
RDKit 2D
32 37 0 0 0 0 0 0 0 0999 V2000
-1.3333 -1.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8458 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9958 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 0.8458 0.0000 C 0 0 0 0... | InChI=1S/C26H22N4O2/c1-29(2)12-7-13-30-18-11-6-5-10-17(18)20-22-21(25(31)28-26(22)32)19-16-9-4-3-8-15(16)14-27-23(19)24(20)30/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,28,31,32) | KAXKXSIEQWCCLP-UHFFFAOYSA-N | 4.33 | 5 | C26H22N4O2 | 422.49 | 5 | 1 | 32 | 422.49 | -0.38 | 0 | 67.23 | 0.35 | N | 4 | CHEMBL21042 | CHEMBL21042 | CHEMBL21042 | null | null | null | HCT-116 | Homo sapiens | null | null | 9,606 | null | F | Functional | BAO_0000219 | cell-based format | CHEMBL3308372 | Target assigned is non-molecular | 1 | Inhibition of human colon carcinoma (HCT116) cell proliferation | CHEMBL1136670 | Non-molecular target assigned | N | null | 1 | CHEMBL394 | null | null | null | Homo sapiens | HCT-116 | false | CELL-LINE | 9,606 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | A novel series of pyrrolo[3,4-c] carbazoles fused with a quinolinyl/isoquinolinyl moiety were synthesized and their D1/CDK4 inhibitory and antiproliferative activity were evaluated. Compound 8H, 14H-isoquinolinyl[6,5-a]-pyrrolo[3,4-c]carbazole-7,9-dione (1d) was found to be a highly potent D1/CDK4 inhibitor with an IC(... | Zhu G, Conner S, Zhou X, Shih C, Brooks HB, Considine E, Dempsey JA, Ogg C, Patel B, Schultz RM, Spencer CD, Teicher B, Watkins SA. | 10.1016/s0960-894x(03)00133-1 | null | 1231 | 7 | Bioorg Med Chem Lett | null | 12,657,252 | 1 | Synthesis of quinolinyl/isoquinolinyl[a]pyrrolo [3,4-c] carbazoles as cyclin D1/CDK4 inhibitors. | 13 | 2,003 |
null | 50,661 | CHEMBL872838 | Inhibition of non-small cell lung carcinoma (NCI-460) cell proliferation | F | BAO_0000219 | cell-based format | CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5cnc4c21)C(=O)NC3=O | null | CHEMBL1136670 | Bioorg Med Chem Lett | 2,003 | CHEMBL21042 | null | 6.43 | 0 | http://www.openphacts.org/units/Nanomolar | 27,340 | = | 1 | 1 | = | IC50 | nM | 370 | CHEMBL396 | Homo sapiens | NCI-H460 | 9606 | null | IC50 | uM | UO_0000065 | 0.37 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5cnc4c21)C(=O)NC3=O |
RDKit 2D
32 37 0 0 0 0 0 0 0 0999 V2000
-1.3333 -1.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8458 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9958 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 0.8458 0.0000 C 0 0 0 0... | InChI=1S/C26H22N4O2/c1-29(2)12-7-13-30-18-11-6-5-10-17(18)20-22-21(25(31)28-26(22)32)19-16-9-4-3-8-15(16)14-27-23(19)24(20)30/h3-6,8-11,14H,7,12-13H2,1-2H3,(H,28,31,32) | KAXKXSIEQWCCLP-UHFFFAOYSA-N | 4.33 | 5 | C26H22N4O2 | 422.49 | 5 | 1 | 32 | 422.49 | -0.38 | 0 | 67.23 | 0.35 | N | 4 | CHEMBL21042 | CHEMBL21042 | CHEMBL21042 | null | null | null | NCI-H460 | Homo sapiens | null | null | 9,606 | null | F | Functional | BAO_0000219 | cell-based format | CHEMBL3307677 | Target assigned is non-molecular | 1 | Inhibition of non-small cell lung carcinoma (NCI-460) cell proliferation | CHEMBL1136670 | Non-molecular target assigned | N | null | 1 | CHEMBL396 | null | null | null | Homo sapiens | NCI-H460 | false | CELL-LINE | 9,606 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | A novel series of pyrrolo[3,4-c] carbazoles fused with a quinolinyl/isoquinolinyl moiety were synthesized and their D1/CDK4 inhibitory and antiproliferative activity were evaluated. Compound 8H, 14H-isoquinolinyl[6,5-a]-pyrrolo[3,4-c]carbazole-7,9-dione (1d) was found to be a highly potent D1/CDK4 inhibitor with an IC(... | Zhu G, Conner S, Zhou X, Shih C, Brooks HB, Considine E, Dempsey JA, Ogg C, Patel B, Schultz RM, Spencer CD, Teicher B, Watkins SA. | 10.1016/s0960-894x(03)00133-1 | null | 1231 | 7 | Bioorg Med Chem Lett | null | 12,657,252 | 1 | Synthesis of quinolinyl/isoquinolinyl[a]pyrrolo [3,4-c] carbazoles as cyclin D1/CDK4 inhibitors. | 13 | 2,003 |
null | 50,662 | CHEMBL717661 | Agonist activity at human melanocortin receptor (hMC4R). | F | BAO_0000019 | assay format | CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3cccc(Br)c3C2)NC1=O | null | CHEMBL1136685 | Bioorg Med Chem Lett | 2,003 | CHEMBL406636 | null | 6.75 | 0 | http://www.openphacts.org/units/Nanomolar | 35,596 | = | 1 | 1 | = | EC50 | nM | 176 | CHEMBL259 | Homo sapiens | Melanocortin receptor 4 | 9606 | null | EC50 | nM | UO_0000065 | 176.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3cccc(Br)c3C2)NC1=O |
RDKit 2D
73 78 0 0 1 0 0 0 0 0999 V2000
2.6167 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 -3.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2792 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0917 -1.0792 0.0000 N 0 0 0 0... | InChI=1S/C52H67BrN12O8/c1-2-3-21-43(66)60-42-28-44(67)57-24-10-9-19-38(45(54)68)61-48(71)41(27-33-30-59-37-18-8-7-16-34(33)37)63-46(69)39(20-12-25-58-51(55)56)62-47(70)40(26-31-13-5-4-6-14-31)64-50(73)52(65-49(42)72)23-22-32-15-11-17-36(53)35(32)29-52/h4-8,11,13-18,30,38-42,59H,2-3,9-10,12,19-29H2,1H3,(H2,54,68)(H,57,6... | DAMMNACWKQPCOS-MVZZTEKNSA-N | null | null | C52H67BrN12O8 | 1068.09 | null | null | null | 1,068.09 | null | null | null | null | null | null | CHEMBL406636 | CHEMBL406636 | CHEMBL406636 | null | null | null | null | null | null | null | null | null | F | Functional | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | Agonist activity at human melanocortin receptor (hMC4R). | CHEMBL1136685 | Homologous protein target assigned | H | null | 1 | CHEMBL259 | null | null | null | Homo sapiens | Melanocortin receptor 4 | false | SINGLE PROTEIN | 9,606 | P32245 | Melanocortin receptor 4 | PROTEIN | 1,215 | 1 | null | null | null | null | null | null | null | null | null | null | null | A series of MT-II related cyclic peptides, based on potent but non-selective hMC4R agonist (Penta-c[Asp-His(6)-DPhe(7)-Arg(8)-Trp(9)-Lys]-NH(2)) was prepared in which His(6) residue was systematically substituted. Two of the most interesting peptides identified in this study are Penta-c[Asp-5-ClAtc-DPhe-Arg-Trp-Lys]-NH... | Cheung AW, Danho W, Swistok J, Qi L, Kurylko G, Rowan K, Yeon M, Franco L, Chu XJ, Chen L, Yagaloff K. | 10.1016/s0960-894x(03)00114-8 | null | 1307 | 7 | Bioorg Med Chem Lett | null | 12,657,270 | 1 | Structure-activity relationship of cyclic peptide penta-c[Asp-His(6)-DPhe(7)-Arg(8)-Trp(9)-Lys]-NH(2) at the human melanocortin-1 and -4 receptors: His(6) substitution. | 13 | 2,003 |
null | 50,663 | CHEMBL717657 | Agonistic activity against human melanocortin receptor (hMC1R) for cAMP accumulation at a concentration of 50 uM | F | BAO_0000019 | assay format | CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3cccc(Br)c3C2)NC1=O | null | CHEMBL1136685 | Bioorg Med Chem Lett | 2,003 | CHEMBL406636 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 35,596 | = | 1 | 0 | = | cAMP accumulation | % | 60 | CHEMBL3795 | Homo sapiens | Melanocyte-stimulating hormone receptor | 9606 | null | cAMP accumulation | % | UO_0000187 | 60.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3cccc(Br)c3C2)NC1=O |
RDKit 2D
73 78 0 0 1 0 0 0 0 0999 V2000
2.6167 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 -3.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2792 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0917 -1.0792 0.0000 N 0 0 0 0... | InChI=1S/C52H67BrN12O8/c1-2-3-21-43(66)60-42-28-44(67)57-24-10-9-19-38(45(54)68)61-48(71)41(27-33-30-59-37-18-8-7-16-34(33)37)63-46(69)39(20-12-25-58-51(55)56)62-47(70)40(26-31-13-5-4-6-14-31)64-50(73)52(65-49(42)72)23-22-32-15-11-17-36(53)35(32)29-52/h4-8,11,13-18,30,38-42,59H,2-3,9-10,12,19-29H2,1H3,(H2,54,68)(H,57,6... | DAMMNACWKQPCOS-MVZZTEKNSA-N | null | null | C52H67BrN12O8 | 1068.09 | null | null | null | 1,068.09 | null | null | null | null | null | null | CHEMBL406636 | CHEMBL406636 | CHEMBL406636 | null | null | null | null | null | null | null | null | null | F | Functional | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | Agonistic activity against human melanocortin receptor (hMC1R) for cAMP accumulation at a concentration of 50 uM | CHEMBL1136685 | Homologous protein target assigned | H | null | 1 | CHEMBL3795 | null | null | null | Homo sapiens | Melanocyte-stimulating hormone receptor | false | SINGLE PROTEIN | 9,606 | Q01726 | Melanocyte-stimulating hormone receptor | PROTEIN | 2,113 | 1 | null | null | null | null | null | null | null | null | null | null | null | A series of MT-II related cyclic peptides, based on potent but non-selective hMC4R agonist (Penta-c[Asp-His(6)-DPhe(7)-Arg(8)-Trp(9)-Lys]-NH(2)) was prepared in which His(6) residue was systematically substituted. Two of the most interesting peptides identified in this study are Penta-c[Asp-5-ClAtc-DPhe-Arg-Trp-Lys]-NH... | Cheung AW, Danho W, Swistok J, Qi L, Kurylko G, Rowan K, Yeon M, Franco L, Chu XJ, Chen L, Yagaloff K. | 10.1016/s0960-894x(03)00114-8 | null | 1307 | 7 | Bioorg Med Chem Lett | null | 12,657,270 | 1 | Structure-activity relationship of cyclic peptide penta-c[Asp-His(6)-DPhe(7)-Arg(8)-Trp(9)-Lys]-NH(2) at the human melanocortin-1 and -4 receptors: His(6) substitution. | 13 | 2,003 |
null | 50,664 | CHEMBL615267 | Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II) | B | BAO_0000357 | single protein format | Cc1ccc(NC(=O)Nc2ccc3cnccc3c2)cc1 | null | CHEMBL1136691 | Bioorg Med Chem Lett | 2,003 | CHEMBL29927 | null | 6.61 | 0 | http://www.openphacts.org/units/Nanomolar | 39,756 | = | 1 | 1 | = | IC50 | nM | 247 | CHEMBL2002 | Homo sapiens | Inosine-5'-monophosphate dehydrogenase 2 | 9606 | null | IC50 | uM | UO_0000065 | 0.247 | 23.82 | 0.43 | 2.42 | 12.23 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1ccc(NC(=O)Nc2ccc3cnccc3c2)cc1 |
RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
2.0917 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3750 0.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8042 0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1000 1.6958 0.0000 O 0 0 0 0... | InChI=1S/C17H15N3O/c1-12-2-5-15(6-3-12)19-17(21)20-16-7-4-14-11-18-9-8-13(14)10-16/h2-11H,1H3,(H2,19,20,21) | UZULLQXZQITGOJ-UHFFFAOYSA-N | 4.19 | 3 | C17H15N3O | 277.33 | 2 | 2 | 21 | 277.33 | -1.34 | 0 | 54.02 | 0.74 | N | 2 | CHEMBL29927 | CHEMBL29927 | CHEMBL29927 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against inosine 5'-inosine monophosphate dehydrogenase type II (IMPDH II) | CHEMBL1136691 | Homologous protein target assigned | H | null | 1 | CHEMBL2002 | null | null | null | Homo sapiens | Inosine-5'-monophosphate dehydrogenase 2 | false | SINGLE PROTEIN | 9,606 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | PROTEIN | 333 | 1 | null | null | null | null | null | null | null | null | null | null | null | Screening of our in-house compound collection led to the discovery of 5-bromo-6-amino-2-isoquinoline 1 as a weak inhibitor of IMPDH. Subsequent optimization of 1 afforded a series of novel 2-isoquinolinoaminooxazole-based inhibitors, represented by 17, with single-digit nanomolar potency against the enzyme. | Chen P, Norris D, Haslow KD, Murali Dhar TG, Pitts WJ, Watterson SH, Cheney DL, Bassolino DA, Fleener CA, Rouleau KA, Hollenbaugh DL, Townsend RM, Barrish JC, Iwanowicz EJ. | 10.1016/s0960-894x(03)00107-0 | null | 1345 | 7 | Bioorg Med Chem Lett | null | 12,657,279 | 1 | Identification of novel and potent isoquinoline aminooxazole-based IMPDH inhibitors. | 13 | 2,003 |
null | 50,665 | CHEMBL694904 | In vitro inhibitory activity against histone deacetylase (HDAC) isolated from HeLa nuclear extract at a concentration of 100 uM | B | BAO_0000224 | protein format | COC(=O)NCCCCCCC(=O)Nc1ccccc1 | null | CHEMBL1144863 | Bioorg Med Chem Lett | 2,003 | CHEMBL137278 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 262,414 | = | 1 | 1 | = | Inhibition | % | 12 | CHEMBL2093865 | Homo sapiens | Histone deacetylase | 9606 | null | Inhibition | % | UO_0000187 | 12.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COC(=O)NCCCCCCC(=O)Nc1ccccc1 |
RDKit 2D
20 20 0 0 0 0 0 0 0 0999 V2000
7.2917 0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5792 0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 0.5583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3000 -0.6625 0.0000 O 0 0 0 0... | InChI=1S/C15H22N2O3/c1-20-15(19)16-12-8-3-2-7-11-14(18)17-13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,16,19)(H,17,18) | IKZKSSYPIOADQN-UHFFFAOYSA-N | 2.93 | 1 | C15H22N2O3 | 278.35 | 3 | 2 | 20 | 278.35 | -0.97 | 0 | 67.43 | 0.72 | N | 8 | CHEMBL137278 | CHEMBL137278 | CHEMBL137278 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000224 | protein format | null | Multiple direct protein targets may be assigned | 5 | In vitro inhibitory activity against histone deacetylase (HDAC) isolated from HeLa nuclear extract at a concentration of 100 uM | CHEMBL1144863 | Direct protein target assigned | D | null | 1 | CHEMBL2093865 | null | null | null | Homo sapiens | Histone deacetylase | false | PROTEIN FAMILY | 9,606 | Q13547 | Histone deacetylase 1 | PROTEIN | 107 | 11 | null | null | null | null | null | null | null | null | null | null | null | In order to find novel non-hydroxamate histone deacetylase (HDAC) inhibitors, a series of compounds modeled after suberoylanilide hydroxamic acid (SAHA) were designed and synthesized as (i). substrate (acetyl lysine) analogues (compounds 3-7), (ii). analogues bearing various functional groups expected to chelate zinc i... | Suzuki T, Nagano Y, Matsuura A, Kohara A, Ninomiya S, Kohda K, Miyata N. | 10.1016/j.bmcl.2003.09.048 | null | 4321 | 24 | Bioorg Med Chem Lett | null | 14,643,318 | 1 | Novel histone deacetylase inhibitors: design, synthesis, enzyme inhibition, and binding mode study of SAHA-based non-hydroxamates. | 13 | 2,003 |
null | 46,862 | CHEMBL849237 | Ability to increase whole-cell antiviral efficacy through better translation defined as the ratio between IC90 and Ki | F | BAO_0000019 | assay format | O=C1N(Cc2ccccc2)[C@H](Cc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3ccccc3c2)N1Cc1ccccc1 | null | CHEMBL1129785 | J Med Chem | 1,996 | CHEMBL262387 | null | null | 0 | null | 120,601 | = | 1 | 0 | = | Ratio | null | 340 | CHEMBL243 | Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 protease | 11676 | null | Ratio | null | null | 340.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C1N(Cc2ccccc2)[C@H](Cc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3ccccc3c2)N1Cc1ccccc1 |
RDKit 2D
46 52 0 0 1 0 0 0 0 0999 V2000
3.6542 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1250 -4.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2042 -3.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3542 -4.5542 0.0000 C 0 0 0 0... | InChI=1S/C41H38N2O3/c44-39-37(25-31-19-21-33-15-7-9-17-35(33)23-31)42(27-29-11-3-1-4-12-29)41(46)43(28-30-13-5-2-6-14-30)38(40(39)45)26-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37-40,44-45H,25-28H2/t37-,38-,39+,40+/m1/s1 | AUTHLCQFZJFGMT-WESAGZJESA-N | 7.38 | 6 | C41H38N2O3 | 606.77 | 3 | 2 | 46 | 606.77 | 0.00 | 2 | 64.01 | 0.19 | N | 8 | CHEMBL262387 | CHEMBL262387 | CHEMBL262387 | null | null | null | null | Human immunodeficiency virus 1 | null | null | 11,676 | null | F | Functional | BAO_0000019 | assay format | null | Direct single protein target assigned | 9 | Ability to increase whole-cell antiviral efficacy through better translation defined as the ratio between IC90 and Ki | CHEMBL1129785 | Direct protein target assigned | D | null | 1 | CHEMBL243 | null | null | null | Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 protease | false | SINGLE PROTEIN | 11,676 | Q72874 | Pol polyprotein | PROTEIN | 314 | 1 | null | null | null | null | null | null | null | null | null | null | null | A series of novel P1/P1'-substituted cyclic urea-based HIV-1 protease inhibitors was prepared. Three different synthetic schemes were used to assemble these compounds. The first approach uses amino acid-based starting materials and was originally used to prepare DMP 323. The other two approaches use L-tartaric acid or ... | Nugiel DA, Jacobs K, Kaltenbach RF, Worley T, Patel M, Meyer DT, Jadhav PK, De Lucca GV, Smyser TE, Klabe RM, Bacheler LT, Rayner MM, Seitz SP. | 10.1021/jm960083n | null | 2156 | 11 | J Med Chem | null | 8,667,359 | 1 | Preparation and structure-activity relationship of novel P1/P1'-substituted cyclic urea-based human immunodeficiency virus type-1 protease inhibitors. | 39 | 1,996 |
null | 46,863 | CHEMBL763404 | Inhibitory activity against HIV protease | B | BAO_0000357 | single protein format | COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)c1 | null | CHEMBL1129785 | J Med Chem | 1,996 | CHEMBL433497 | null | 9.96 | 0 | http://www.openphacts.org/units/Nanomolar | 120,587 | = | 1 | 1 | = | Ki | nM | 0.11 | CHEMBL243 | Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 protease | 11676 | null | Ki | nM | UO_0000065 | 0.11 | 15.89 | 0.30 | 5.89 | 8.10 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)c1 |
RDKit 2D
46 50 0 0 1 0 0 0 0 0999 V2000
6.1875 -6.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9792 -7.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 -7.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2667 -7.7792 0.0000 C 0 0 0 0... | InChI=1S/C37H42N2O7/c1-45-31-7-3-5-29(17-31)19-33-35(42)36(43)34(20-30-6-4-8-32(18-30)46-2)39(22-26-11-15-28(24-41)16-12-26)37(44)38(33)21-25-9-13-27(23-40)14-10-25/h3-18,33-36,40-43H,19-24H2,1-2H3/t33-,34-,35+,36+/m1/s1 | XZKOCRLLAUYWLK-NWJWHWDBSA-N | 4.07 | 4 | C37H42N2O7 | 626.75 | 7 | 4 | 46 | 626.75 | 0.04 | 1 | 122.93 | 0.19 | N | 12 | CHEMBL433497 | CHEMBL433497 | CHEMBL433497 | null | null | null | null | Human immunodeficiency virus 1 | null | null | 11,676 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Inhibitory activity against HIV protease | CHEMBL1129785 | Direct protein target assigned | D | null | 1 | CHEMBL243 | null | null | null | Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 protease | false | SINGLE PROTEIN | 11,676 | Q72874 | Pol polyprotein | PROTEIN | 314 | 1 | null | null | null | null | null | null | null | null | null | null | null | A series of novel P1/P1'-substituted cyclic urea-based HIV-1 protease inhibitors was prepared. Three different synthetic schemes were used to assemble these compounds. The first approach uses amino acid-based starting materials and was originally used to prepare DMP 323. The other two approaches use L-tartaric acid or ... | Nugiel DA, Jacobs K, Kaltenbach RF, Worley T, Patel M, Meyer DT, Jadhav PK, De Lucca GV, Smyser TE, Klabe RM, Bacheler LT, Rayner MM, Seitz SP. | 10.1021/jm960083n | null | 2156 | 11 | J Med Chem | null | 8,667,359 | 1 | Preparation and structure-activity relationship of novel P1/P1'-substituted cyclic urea-based human immunodeficiency virus type-1 protease inhibitors. | 39 | 1,996 |
null | 46,864 | CHEMBL711218 | Antiviral potency was assessed by measuring the effect on accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1 RF | F | BAO_0000218 | organism-based format | COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)c1 | null | CHEMBL1129785 | J Med Chem | 1,996 | CHEMBL433497 | null | null | 0 | http://www.openphacts.org/units/Nanomolar | 120,587 | = | 1 | 1 | = | IC90 | nM | 37 | CHEMBL378 | Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | 11676 | null | IC90 | nM | UO_0000065 | 37.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)c1 |
RDKit 2D
46 50 0 0 1 0 0 0 0 0999 V2000
6.1875 -6.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9792 -7.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 -7.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2667 -7.7792 0.0000 C 0 0 0 0... | InChI=1S/C37H42N2O7/c1-45-31-7-3-5-29(17-31)19-33-35(42)36(43)34(20-30-6-4-8-32(18-30)46-2)39(22-26-11-15-28(24-41)16-12-26)37(44)38(33)21-25-9-13-27(23-40)14-10-25/h3-18,33-36,40-43H,19-24H2,1-2H3/t33-,34-,35+,36+/m1/s1 | XZKOCRLLAUYWLK-NWJWHWDBSA-N | 4.07 | 4 | C37H42N2O7 | 626.75 | 7 | 4 | 46 | 626.75 | 0.04 | 1 | 122.93 | 0.19 | N | 12 | CHEMBL433497 | CHEMBL433497 | CHEMBL433497 | null | null | null | MT2 | Human immunodeficiency virus 1 | null | null | 11,676 | null | F | Functional | BAO_0000218 | organism-based format | CHEMBL3307558 | Target assigned is non-molecular | 1 | Antiviral potency was assessed by measuring the effect on accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HIV-1 RF | CHEMBL1129785 | Non-molecular target assigned | N | null | 1 | CHEMBL378 | null | null | null | Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | false | ORGANISM | 11,676 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | A series of novel P1/P1'-substituted cyclic urea-based HIV-1 protease inhibitors was prepared. Three different synthetic schemes were used to assemble these compounds. The first approach uses amino acid-based starting materials and was originally used to prepare DMP 323. The other two approaches use L-tartaric acid or ... | Nugiel DA, Jacobs K, Kaltenbach RF, Worley T, Patel M, Meyer DT, Jadhav PK, De Lucca GV, Smyser TE, Klabe RM, Bacheler LT, Rayner MM, Seitz SP. | 10.1021/jm960083n | null | 2156 | 11 | J Med Chem | null | 8,667,359 | 1 | Preparation and structure-activity relationship of novel P1/P1'-substituted cyclic urea-based human immunodeficiency virus type-1 protease inhibitors. | 39 | 1,996 |
null | 46,865 | CHEMBL849237 | Ability to increase whole-cell antiviral efficacy through better translation defined as the ratio between IC90 and Ki | F | BAO_0000019 | assay format | COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)c1 | null | CHEMBL1129785 | J Med Chem | 1,996 | CHEMBL433497 | null | null | 0 | null | 120,587 | = | 1 | 0 | = | Ratio | null | 340 | CHEMBL243 | Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 protease | 11676 | null | Ratio | null | null | 340.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(OC)c3)N(Cc3ccc(CO)cc3)C(=O)N2Cc2ccc(CO)cc2)c1 |
RDKit 2D
46 50 0 0 1 0 0 0 0 0999 V2000
6.1875 -6.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9792 -7.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5000 -7.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2667 -7.7792 0.0000 C 0 0 0 0... | InChI=1S/C37H42N2O7/c1-45-31-7-3-5-29(17-31)19-33-35(42)36(43)34(20-30-6-4-8-32(18-30)46-2)39(22-26-11-15-28(24-41)16-12-26)37(44)38(33)21-25-9-13-27(23-40)14-10-25/h3-18,33-36,40-43H,19-24H2,1-2H3/t33-,34-,35+,36+/m1/s1 | XZKOCRLLAUYWLK-NWJWHWDBSA-N | 4.07 | 4 | C37H42N2O7 | 626.75 | 7 | 4 | 46 | 626.75 | 0.04 | 1 | 122.93 | 0.19 | N | 12 | CHEMBL433497 | CHEMBL433497 | CHEMBL433497 | null | null | null | null | Human immunodeficiency virus 1 | null | null | 11,676 | null | F | Functional | BAO_0000019 | assay format | null | Direct single protein target assigned | 9 | Ability to increase whole-cell antiviral efficacy through better translation defined as the ratio between IC90 and Ki | CHEMBL1129785 | Direct protein target assigned | D | null | 1 | CHEMBL243 | null | null | null | Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 protease | false | SINGLE PROTEIN | 11,676 | Q72874 | Pol polyprotein | PROTEIN | 314 | 1 | null | null | null | null | null | null | null | null | null | null | null | A series of novel P1/P1'-substituted cyclic urea-based HIV-1 protease inhibitors was prepared. Three different synthetic schemes were used to assemble these compounds. The first approach uses amino acid-based starting materials and was originally used to prepare DMP 323. The other two approaches use L-tartaric acid or ... | Nugiel DA, Jacobs K, Kaltenbach RF, Worley T, Patel M, Meyer DT, Jadhav PK, De Lucca GV, Smyser TE, Klabe RM, Bacheler LT, Rayner MM, Seitz SP. | 10.1021/jm960083n | null | 2156 | 11 | J Med Chem | null | 8,667,359 | 1 | Preparation and structure-activity relationship of novel P1/P1'-substituted cyclic urea-based human immunodeficiency virus type-1 protease inhibitors. | 39 | 1,996 |
null | 46,866 | CHEMBL665994 | Binding affinity for corticosteroid binding globulin is expressed as log(1/k) | B | BAO_0000357 | single protein format | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | null | CHEMBL1129323 | J Med Chem | 1,996 | CHEMBL87285 | ANDROSTERONE | null | 0 | null | 118,325 | = | 1 | 0 | = | Log 1/K | null | 5.613 | CHEMBL2421 | Homo sapiens | Corticosteroid-binding globulin | 9606 | null | Log 1/K | null | null | 5.613 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 1 | false | false | 0 | ANDROSTERONE | -1 | MOL | false | false | null | null | false | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
RDKit 2D
25 28 0 0 1 0 0 0 0 0999 V2000
7.3719 -13.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5182 -12.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0759 -12.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5182 -12.8493 0.0000 C 0 0 0 0... | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 | QGXBDMJGAMFCBF-HLUDHZFRSA-N | 3.96 | 0 | C19H30O2 | 290.45 | 2 | 1 | 21 | 290.45 | 2.66 | 0 | 37.3 | 0.73 | N | 0 | CHEMBL87285 | CHEMBL87285 | CHEMBL87285 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Binding affinity for corticosteroid binding globulin is expressed as log(1/k) | CHEMBL1129323 | Homologous protein target assigned | H | null | 1 | CHEMBL2421 | null | null | null | Homo sapiens | Corticosteroid-binding globulin | false | SINGLE PROTEIN | 9,606 | P08185 | Corticosteroid-binding globulin | PROTEIN | 762 | 1 | null | null | null | null | null | null | null | null | null | null | null | 3d-QSAR procedures utilize descriptors that characterize molecular shape and charge distributions responsible for the steric and electrostatic nonbonding interactions intimately involved in ligand-receptor binding. Comparative molecular moment analysis (CoMMA) utilizes moments of the molecular mass and charge distribut... | Silverman BD, Platt DE. | 10.1021/jm950589q | null | 2129 | 11 | J Med Chem | null | 8,667,357 | 1 | Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition. | 39 | 1,996 |
null | 46,867 | CHEMBL858260 | Binding affinity towards testosterone binding globulin is expressed as log(1/k). | B | BAO_0000357 | single protein format | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | null | CHEMBL1129323 | J Med Chem | 1,996 | CHEMBL87285 | ANDROSTERONE | null | 0 | null | 118,325 | = | 1 | 0 | = | Log 1/K | null | 7.146 | CHEMBL3305 | Homo sapiens | Sex hormone-binding globulin | 9606 | null | Log 1/K | null | null | 7.146 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 1 | false | false | 0 | ANDROSTERONE | -1 | MOL | false | false | null | null | false | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
RDKit 2D
25 28 0 0 1 0 0 0 0 0999 V2000
7.3719 -13.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5182 -12.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0759 -12.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5182 -12.8493 0.0000 C 0 0 0 0... | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 | QGXBDMJGAMFCBF-HLUDHZFRSA-N | 3.96 | 0 | C19H30O2 | 290.45 | 2 | 1 | 21 | 290.45 | 2.66 | 0 | 37.3 | 0.73 | N | 0 | CHEMBL87285 | CHEMBL87285 | CHEMBL87285 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Binding affinity towards testosterone binding globulin is expressed as log(1/k). | CHEMBL1129323 | Homologous protein target assigned | H | null | 1 | CHEMBL3305 | null | null | null | Homo sapiens | Sex hormone-binding globulin | false | SINGLE PROTEIN | 9,606 | P04278 | Sex hormone-binding globulin | PROTEIN | 1,625 | 1 | null | null | null | null | null | null | null | null | null | null | null | 3d-QSAR procedures utilize descriptors that characterize molecular shape and charge distributions responsible for the steric and electrostatic nonbonding interactions intimately involved in ligand-receptor binding. Comparative molecular moment analysis (CoMMA) utilizes moments of the molecular mass and charge distribut... | Silverman BD, Platt DE. | 10.1021/jm950589q | null | 2129 | 11 | J Med Chem | null | 8,667,357 | 1 | Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition. | 39 | 1,996 |
null | 46,868 | CHEMBL665994 | Binding affinity for corticosteroid binding globulin is expressed as log(1/k) | B | BAO_0000357 | single protein format | C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | null | CHEMBL1129323 | J Med Chem | 1,996 | CHEMBL90593 | PRASTERONE | null | 0 | null | 118,321 | = | 1 | 0 | = | Log 1/K | null | 5 | CHEMBL2421 | Homo sapiens | Corticosteroid-binding globulin | 9606 | null | Log 1/K | null | null | 5.0 | null | null | null | null | 1 | 0 | 1 | null | null | 0 | 4.0 | Small molecule | 1 | false | false | 0 | PRASTERONE | 0 | MOL | true | true | -ster-; -terone | 2,015 | true | C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
1.4828 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2949 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3874 0.4277 0.0000 O 0 0 0 0... | InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 | FMGSKLZLMKYGDP-USOAJAOKSA-N | 3.88 | 0 | C19H28O2 | 288.43 | 2 | 1 | 21 | 288.43 | 2.47 | 0 | 37.3 | 0.69 | N | 0 | CHEMBL90593 | CHEMBL90593 | CHEMBL90593 | Androst-5-en-3.alpha.-ol-17-one [OTHER] | Biolaif [OTHER] | Dehydroandrosterone [OTHER] | Dehydroepiandrosterone [MERCK_INDEX] | Dehydroisoandrosterone [OTHER] | Dhea [TRADE_NAME] | EM-760 [RESEARCH_CODE] | Enzymatic therapy [TRADE_NAME] | Intrarosa [TRADE_NAME] | Isoandrostenolone [OTHER] | Natrol dhea [TRADE_NAME] | ... | EMA:human/EPAR/intrarosa | DailyMed:prasterone | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Binding affinity for corticosteroid binding globulin is expressed as log(1/k) | CHEMBL1129323 | Homologous protein target assigned | H | null | 1 | CHEMBL2421 | null | null | null | Homo sapiens | Corticosteroid-binding globulin | false | SINGLE PROTEIN | 9,606 | P08185 | Corticosteroid-binding globulin | PROTEIN | 762 | 1 | Unknown | null | 1 | 1 | Not fully established. Prasterone is an inactive endogenous steroid that is converted to active estrogens and androgens. | null | null | Infertility | Substance Withdrawal Syndrome | Crohn Disease | HIV Infections | Malaria | Sarcoma, Synovial | Multiple Myeloma | Erectile Dysfunction | Primary Ovarian Insufficiency | Sexual Dysfunction, Physiological | Skin Aging | Atrophic Vaginitis | Arthritis, Rheumatoid | Pain | Stress Disorders, Post-Traumatic | D... | infertility | substance withdrawal syndrome | Crohn's disease | HIV infection | malaria | synovial sarcoma | multiple myeloma | erectile dysfunction | primary ovarian insufficiency | sexual dysfunction | skin aging | Atrophic Vaginitis | rheumatoid arthritis | pain | post-traumatic stress disorder | Dysmenorrhea | Prem... | 4.0 | 32 | 3d-QSAR procedures utilize descriptors that characterize molecular shape and charge distributions responsible for the steric and electrostatic nonbonding interactions intimately involved in ligand-receptor binding. Comparative molecular moment analysis (CoMMA) utilizes moments of the molecular mass and charge distribut... | Silverman BD, Platt DE. | 10.1021/jm950589q | null | 2129 | 11 | J Med Chem | null | 8,667,357 | 1 | Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition. | 39 | 1,996 |
null | 46,869 | CHEMBL858260 | Binding affinity towards testosterone binding globulin is expressed as log(1/k). | B | BAO_0000357 | single protein format | C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | null | CHEMBL1129323 | J Med Chem | 1,996 | CHEMBL90593 | PRASTERONE | null | 0 | null | 118,321 | = | 1 | 0 | = | Log 1/K | null | 7.819 | CHEMBL3305 | Homo sapiens | Sex hormone-binding globulin | 9606 | null | Log 1/K | null | null | 7.819 | null | null | null | null | 1 | 0 | 1 | null | null | 0 | 4.0 | Small molecule | 1 | false | false | 0 | PRASTERONE | 0 | MOL | true | true | -ster-; -terone | 2,015 | true | C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
1.4828 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2949 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5752 0.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3874 0.4277 0.0000 O 0 0 0 0... | InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 | FMGSKLZLMKYGDP-USOAJAOKSA-N | 3.88 | 0 | C19H28O2 | 288.43 | 2 | 1 | 21 | 288.43 | 2.47 | 0 | 37.3 | 0.69 | N | 0 | CHEMBL90593 | CHEMBL90593 | CHEMBL90593 | Androst-5-en-3.alpha.-ol-17-one [OTHER] | Biolaif [OTHER] | Dehydroandrosterone [OTHER] | Dehydroepiandrosterone [MERCK_INDEX] | Dehydroisoandrosterone [OTHER] | Dhea [TRADE_NAME] | EM-760 [RESEARCH_CODE] | Enzymatic therapy [TRADE_NAME] | Intrarosa [TRADE_NAME] | Isoandrostenolone [OTHER] | Natrol dhea [TRADE_NAME] | ... | EMA:human/EPAR/intrarosa | DailyMed:prasterone | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Binding affinity towards testosterone binding globulin is expressed as log(1/k). | CHEMBL1129323 | Homologous protein target assigned | H | null | 1 | CHEMBL3305 | null | null | null | Homo sapiens | Sex hormone-binding globulin | false | SINGLE PROTEIN | 9,606 | P04278 | Sex hormone-binding globulin | PROTEIN | 1,625 | 1 | Unknown | null | 1 | 1 | Not fully established. Prasterone is an inactive endogenous steroid that is converted to active estrogens and androgens. | null | null | Infertility | Substance Withdrawal Syndrome | Crohn Disease | HIV Infections | Malaria | Sarcoma, Synovial | Multiple Myeloma | Erectile Dysfunction | Primary Ovarian Insufficiency | Sexual Dysfunction, Physiological | Skin Aging | Atrophic Vaginitis | Arthritis, Rheumatoid | Pain | Stress Disorders, Post-Traumatic | D... | infertility | substance withdrawal syndrome | Crohn's disease | HIV infection | malaria | synovial sarcoma | multiple myeloma | erectile dysfunction | primary ovarian insufficiency | sexual dysfunction | skin aging | Atrophic Vaginitis | rheumatoid arthritis | pain | post-traumatic stress disorder | Dysmenorrhea | Prem... | 4.0 | 32 | 3d-QSAR procedures utilize descriptors that characterize molecular shape and charge distributions responsible for the steric and electrostatic nonbonding interactions intimately involved in ligand-receptor binding. Comparative molecular moment analysis (CoMMA) utilizes moments of the molecular mass and charge distribut... | Silverman BD, Platt DE. | 10.1021/jm950589q | null | 2129 | 11 | J Med Chem | null | 8,667,357 | 1 | Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition. | 39 | 1,996 |
null | 46,870 | CHEMBL841444 | Hammett constant was evaluated | A | BAO_0000019 | assay format | O=C(O)c1cccc(C(F)(F)F)c1 | null | CHEMBL1129323 | J Med Chem | 1,996 | CHEMBL66551 | null | null | 0 | null | 118,300 | = | 1 | 0 | = | Hammett constant | null | 0.43 | CHEMBL612558 | null | ADMET | null | null | Hammett constant | null | null | 0.43 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C(O)c1cccc(C(F)(F)F)c1 |
RDKit 2D
13 13 0 0 0 0 0 0 0 0999 V2000
14.1236 -22.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1224 -22.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8372 -23.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5537 -22.8644 0.0000 C 0 0 0 0... | InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13) | FQXQBFUUVCDIRK-UHFFFAOYSA-N | 2.4 | 1 | C8H5F3O2 | 190.12 | 1 | 1 | 13 | 190.12 | -1.02 | 0 | 37.3 | 0.74 | Y | 1 | CHEMBL66551 | CHEMBL66551 | CHEMBL66551 | null | null | null | null | null | null | null | null | null | A | ADME | BAO_0000019 | assay format | null | Default value - Target unknown or has yet to be assigned | 0 | Hammett constant was evaluated | CHEMBL1129323 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL612558 | null | null | null | null | ADMET | false | ADMET | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | 3d-QSAR procedures utilize descriptors that characterize molecular shape and charge distributions responsible for the steric and electrostatic nonbonding interactions intimately involved in ligand-receptor binding. Comparative molecular moment analysis (CoMMA) utilizes moments of the molecular mass and charge distribut... | Silverman BD, Platt DE. | 10.1021/jm950589q | null | 2129 | 11 | J Med Chem | null | 8,667,357 | 1 | Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition. | 39 | 1,996 |
null | 46,871 | CHEMBL800982 | Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase | B | BAO_0000357 | single protein format | CC(C)=CCN1[C@H](C)Cn2c(S)nc3cc(Cl)cc(c32)[C@@H]1C | null | CHEMBL1129323 | J Med Chem | 1,996 | CHEMBL308644 | null | 6.32 | 0 | http://www.openphacts.org/units/Nanomolar | 118,233 | = | 1 | 1 | = | IC50 | nM | 480 | CHEMBL247 | Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 reverse transcriptase | 11676 | null | IC50 | uM | UO_0000065 | 0.48 | 18.81 | 0.39 | 1.61 | 30.00 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC(C)=CCN1[C@H](C)Cn2c(S)nc3cc(Cl)cc(c32)[C@@H]1C |
RDKit 2D
22 24 0 0 1 0 0 0 0 0999 V2000
7.7417 -1.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4500 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1000 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1000 -3.1917 0.0000 C 0 0 0 0... | InChI=1S/C17H22ClN3S/c1-10(2)5-6-20-11(3)9-21-16-14(12(20)4)7-13(18)8-15(16)19-17(21)22/h5,7-8,11-12H,6,9H2,1-4H3,(H,19,22)/t11-,12+/m1/s1 | SIUWCFHEUWWLTD-NEPJUHHUSA-N | 4.71 | 2 | C17H22ClN3S | 335.90 | 4 | 1 | 22 | 335.9 | -0.65 | 0 | 21.06 | 0.63 | N | 2 | CHEMBL308644 | CHEMBL308644 | CHEMBL308644 | null | null | null | null | Human immunodeficiency virus 1 | null | null | 11,676 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Inhibitory concentration against HIV-1 replication by interfering with virus reverse transcriptase | CHEMBL1129323 | Direct protein target assigned | D | null | 1 | CHEMBL247 | null | null | null | Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 reverse transcriptase | false | SINGLE PROTEIN | 11,676 | Q72547 | Reverse transcriptase/RNaseH | PROTEIN | 375 | 1 | null | null | null | null | null | null | null | null | null | null | null | 3d-QSAR procedures utilize descriptors that characterize molecular shape and charge distributions responsible for the steric and electrostatic nonbonding interactions intimately involved in ligand-receptor binding. Comparative molecular moment analysis (CoMMA) utilizes moments of the molecular mass and charge distribut... | Silverman BD, Platt DE. | 10.1021/jm950589q | null | 2129 | 11 | J Med Chem | null | 8,667,357 | 1 | Comparative molecular moment analysis (CoMMA): 3D-QSAR without molecular superposition. | 39 | 1,996 |
null | 46,874 | CHEMBL760952 | Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay. | B | BAO_0000357 | single protein format | COC(=O)COc1cccn2c(CC3CCCCC3)c(C3CC3)c(C(=O)C(N)=O)c12 | null | CHEMBL1129638 | J Med Chem | 1,996 | CHEMBL121664 | null | 7.37 | 0 | http://www.openphacts.org/units/Nanomolar | 230,570 | = | 1 | 1 | = | IC50 | nM | 43 | CHEMBL4426 | Homo sapiens | Phospholipase A2 | 9606 | null | IC50 | uM | UO_0000065 | 0.043 | 17.86 | 0.34 | 4.21 | 7.36 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COC(=O)COc1cccn2c(CC3CCCCC3)c(C3CC3)c(C(=O)C(N)=O)c12 |
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
2.1042 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -2.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 -2.1292 0.0000 C 0 0 0 0... | InChI=1S/C23H28N2O5/c1-29-18(26)13-30-17-8-5-11-25-16(12-14-6-3-2-4-7-14)19(15-9-10-15)20(21(17)25)22(27)23(24)28/h5,8,11,14-15H,2-4,6-7,9-10,12-13H2,1H3,(H2,24,28) | BZNPZMUHHGAJBJ-UHFFFAOYSA-N | 3.16 | 2 | C23H28N2O5 | 412.49 | 6 | 1 | 30 | 412.49 | -0.50 | 0 | 100.1 | 0.41 | N | 8 | CHEMBL121664 | CHEMBL121664 | CHEMBL121664 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay. | CHEMBL1129638 | Homologous protein target assigned | H | null | 1 | CHEMBL4426 | null | null | null | Homo sapiens | Phospholipase A2 | false | SINGLE PROTEIN | 9,606 | P04054 | Phospholipase A2 | PROTEIN | 2,742 | 1 | null | null | null | null | null | null | null | null | null | null | null | Phospholipase A2 is an enzyme which hydrolyzes the sn-2 position of certain cellular phospholipids. The liberated lysophospholipid and arachidonic acid are precursors in the biosynthesis of various biologically active products. As human nonpancreatic sPLA2 is present in high levels in the blood of patients in several p... | Hagishita S, Yamada M, Shirahase K, Okada T, Murakami Y, Ito Y, Matsuura T, Wada M, Kato T, Ueno M, Chikazawa Y, Yamada K, Ono T, Teshirogi I, Ohtani M. | 10.1021/jm960395q | null | 3636 | 19 | J Med Chem | null | 8,809,154 | 1 | Potent inhibitors of secretory phospholipase A2: synthesis and inhibitory activities of indolizine and indene derivatives. | 39 | 1,996 |
null | 46,875 | CHEMBL760953 | Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC). | B | BAO_0000357 | single protein format | COC(=O)COc1cccn2c(CC3CCCCC3)c(C3CC3)c(C(=O)C(N)=O)c12 | null | CHEMBL1129638 | J Med Chem | 1,996 | CHEMBL121664 | null | 6.8 | 0 | http://www.openphacts.org/units/Nanomolar | 230,570 | = | 1 | 1 | = | IC50 | nM | 160 | CHEMBL4426 | Homo sapiens | Phospholipase A2 | 9606 | null | IC50 | uM | UO_0000065 | 0.16 | 16.48 | 0.31 | 3.64 | 6.79 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COC(=O)COc1cccn2c(CC3CCCCC3)c(C3CC3)c(C(=O)C(N)=O)c12 |
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
2.1042 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -2.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 -2.1292 0.0000 C 0 0 0 0... | InChI=1S/C23H28N2O5/c1-29-18(26)13-30-17-8-5-11-25-16(12-14-6-3-2-4-7-14)19(15-9-10-15)20(21(17)25)22(27)23(24)28/h5,8,11,14-15H,2-4,6-7,9-10,12-13H2,1H3,(H2,24,28) | BZNPZMUHHGAJBJ-UHFFFAOYSA-N | 3.16 | 2 | C23H28N2O5 | 412.49 | 6 | 1 | 30 | 412.49 | -0.50 | 0 | 100.1 | 0.41 | N | 8 | CHEMBL121664 | CHEMBL121664 | CHEMBL121664 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC). | CHEMBL1129638 | Homologous protein target assigned | H | null | 1 | CHEMBL4426 | null | null | null | Homo sapiens | Phospholipase A2 | false | SINGLE PROTEIN | 9,606 | P04054 | Phospholipase A2 | PROTEIN | 2,742 | 1 | null | null | null | null | null | null | null | null | null | null | null | Phospholipase A2 is an enzyme which hydrolyzes the sn-2 position of certain cellular phospholipids. The liberated lysophospholipid and arachidonic acid are precursors in the biosynthesis of various biologically active products. As human nonpancreatic sPLA2 is present in high levels in the blood of patients in several p... | Hagishita S, Yamada M, Shirahase K, Okada T, Murakami Y, Ito Y, Matsuura T, Wada M, Kato T, Ueno M, Chikazawa Y, Yamada K, Ono T, Teshirogi I, Ohtani M. | 10.1021/jm960395q | null | 3636 | 19 | J Med Chem | null | 8,809,154 | 1 | Potent inhibitors of secretory phospholipase A2: synthesis and inhibitory activities of indolizine and indene derivatives. | 39 | 1,996 |
null | 46,876 | CHEMBL760952 | Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay. | B | BAO_0000357 | single protein format | COC(=O)COc1cccn2c(Cc3cccc4ccccc34)c(C3CC3)c(C(=O)C(N)=O)c12 | null | CHEMBL1129638 | J Med Chem | 1,996 | CHEMBL332532 | null | 7.64 | 0 | http://www.openphacts.org/units/Nanomolar | 230,506 | = | 1 | 1 | = | IC50 | nM | 23 | CHEMBL4426 | Homo sapiens | Phospholipase A2 | 9606 | null | IC50 | uM | UO_0000065 | 0.023 | 16.73 | 0.31 | 3.86 | 7.63 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COC(=O)COc1cccn2c(Cc3cccc4ccccc34)c(C3CC3)c(C(=O)C(N)=O)c12 |
RDKit 2D
34 38 0 0 0 0 0 0 0 0999 V2000
6.7292 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 -6.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7292 -6.8667 0.0000 C 0 0 0 0... | InChI=1S/C27H24N2O5/c1-33-22(30)15-34-21-10-5-13-29-20(14-18-8-4-7-16-6-2-3-9-19(16)18)23(17-11-12-17)24(25(21)29)26(31)27(28)32/h2-10,13,17H,11-12,14-15H2,1H3,(H2,28,32) | MHHFPYRBROXXLV-UHFFFAOYSA-N | 3.78 | 4 | C27H24N2O5 | 456.50 | 6 | 1 | 34 | 456.5 | -0.52 | 0 | 100.1 | 0.25 | N | 8 | CHEMBL332532 | CHEMBL332532 | CHEMBL332532 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibition of recombinant human secretory phospholipase A2 (sPLA2), chromogenic screening assay. | CHEMBL1129638 | Homologous protein target assigned | H | null | 1 | CHEMBL4426 | null | null | null | Homo sapiens | Phospholipase A2 | false | SINGLE PROTEIN | 9,606 | P04054 | Phospholipase A2 | PROTEIN | 2,742 | 1 | null | null | null | null | null | null | null | null | null | null | null | Phospholipase A2 is an enzyme which hydrolyzes the sn-2 position of certain cellular phospholipids. The liberated lysophospholipid and arachidonic acid are precursors in the biosynthesis of various biologically active products. As human nonpancreatic sPLA2 is present in high levels in the blood of patients in several p... | Hagishita S, Yamada M, Shirahase K, Okada T, Murakami Y, Ito Y, Matsuura T, Wada M, Kato T, Ueno M, Chikazawa Y, Yamada K, Ono T, Teshirogi I, Ohtani M. | 10.1021/jm960395q | null | 3636 | 19 | J Med Chem | null | 8,809,154 | 1 | Potent inhibitors of secretory phospholipase A2: synthesis and inhibitory activities of indolizine and indene derivatives. | 39 | 1,996 |
null | 46,877 | CHEMBL760953 | Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC). | B | BAO_0000357 | single protein format | COC(=O)COc1cccn2c(Cc3cccc4ccccc34)c(C3CC3)c(C(=O)C(N)=O)c12 | null | CHEMBL1129638 | J Med Chem | 1,996 | CHEMBL332532 | null | 6.7 | 0 | http://www.openphacts.org/units/Nanomolar | 230,506 | = | 1 | 1 | = | IC50 | nM | 200 | CHEMBL4426 | Homo sapiens | Phospholipase A2 | 9606 | null | IC50 | uM | UO_0000065 | 0.2 | 14.67 | 0.27 | 2.92 | 6.69 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COC(=O)COc1cccn2c(Cc3cccc4ccccc34)c(C3CC3)c(C(=O)C(N)=O)c12 |
RDKit 2D
34 38 0 0 0 0 0 0 0 0999 V2000
6.7292 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 -6.6792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1542 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7292 -6.8667 0.0000 C 0 0 0 0... | InChI=1S/C27H24N2O5/c1-33-22(30)15-34-21-10-5-13-29-20(14-18-8-4-7-16-6-2-3-9-19(16)18)23(17-11-12-17)24(25(21)29)26(31)27(28)32/h2-10,13,17H,11-12,14-15H2,1H3,(H2,28,32) | MHHFPYRBROXXLV-UHFFFAOYSA-N | 3.78 | 4 | C27H24N2O5 | 456.50 | 6 | 1 | 34 | 456.5 | -0.52 | 0 | 100.1 | 0.25 | N | 8 | CHEMBL332532 | CHEMBL332532 | CHEMBL332532 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against recombinant human secretory phospholipase A2 (s-PLA2) by phosphatidylcholine/deoxycholate assay (PC/DOC). | CHEMBL1129638 | Homologous protein target assigned | H | null | 1 | CHEMBL4426 | null | null | null | Homo sapiens | Phospholipase A2 | false | SINGLE PROTEIN | 9,606 | P04054 | Phospholipase A2 | PROTEIN | 2,742 | 1 | null | null | null | null | null | null | null | null | null | null | null | Phospholipase A2 is an enzyme which hydrolyzes the sn-2 position of certain cellular phospholipids. The liberated lysophospholipid and arachidonic acid are precursors in the biosynthesis of various biologically active products. As human nonpancreatic sPLA2 is present in high levels in the blood of patients in several p... | Hagishita S, Yamada M, Shirahase K, Okada T, Murakami Y, Ito Y, Matsuura T, Wada M, Kato T, Ueno M, Chikazawa Y, Yamada K, Ono T, Teshirogi I, Ohtani M. | 10.1021/jm960395q | null | 3636 | 19 | J Med Chem | null | 8,809,154 | 1 | Potent inhibitors of secretory phospholipase A2: synthesis and inhibitory activities of indolizine and indene derivatives. | 39 | 1,996 |
null | 46,878 | CHEMBL674723 | Antibacterial activity tested against Escherichia coli ATCC 8739 | F | BAO_0000218 | organism-based format | CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCC1O | null | CHEMBL1129660 | J Med Chem | 1,996 | CHEMBL138183 | null | null | 0 | http://www.openphacts.org/units/MicrogramPerMilliliter | 267,391 | = | 1 | 1 | = | MIC | ug.mL-1 | 0.03 | CHEMBL354 | Escherichia coli | Escherichia coli | 562 | null | MIC | ug ml-1 | UO_0000274 | 0.03 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCC1O |
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
7.2667 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 -3.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 -2.6792 0.0000 C 0 0 0 0... | InChI=1S/C19H23N3O4/c1-10-8-21(5-4-17(10)23)16-7-15-12(6-14(16)20)18(24)13(19(25)26)9-22(15)11-2-3-11/h6-7,9-11,17,23H,2-5,8,20H2,1H3,(H,25,26) | FCOWJRSGLIANNU-UHFFFAOYSA-N | 1.82 | 2 | C19H23N3O4 | 357.41 | 6 | 3 | 26 | 357.41 | -0.06 | 0 | 108.79 | 0.72 | N | 3 | CHEMBL138183 | CHEMBL138183 | CHEMBL138183 | null | null | null | null | Escherichia coli | null | null | 562 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Antibacterial activity tested against Escherichia coli ATCC 8739 | CHEMBL1129660 | Non-molecular target assigned | N | null | 1 | CHEMBL354 | null | null | null | Escherichia coli | Escherichia coli | false | ORGANISM | 562 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The 6-aminoquinolone had previously been identified as a new class of quinolone antibacterial agents. To continue our structure-activity relationship (SAR) study in this series, novel 6-amino-8-methylquinolone derivatives have now been synthesized and evaluated for in vitro antibacterial activity. We have shown that th... | Cecchetti V, Fravolini A, Lorenzini MC, Tabarrini O, Terni P, Xin T. | 10.1021/jm950558v | null | 436 | 2 | J Med Chem | null | 8,558,512 | 1 | Studies on 6-aminoquinolones: synthesis and antibacterial evaluation of 6-amino-8-methylquinolones. | 39 | 1,996 |
null | 46,879 | CHEMBL676416 | Antibacterial activity tested against Escherichia coli ISF 432 | F | BAO_0000218 | organism-based format | CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCC1O | null | CHEMBL1129660 | J Med Chem | 1,996 | CHEMBL138183 | null | null | 0 | http://www.openphacts.org/units/MicrogramPerMilliliter | 267,391 | = | 1 | 1 | = | MIC | ug.mL-1 | 0.03 | CHEMBL354 | Escherichia coli | Escherichia coli | 562 | null | MIC | ug ml-1 | UO_0000274 | 0.03 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCC1O |
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
7.2667 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 -3.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 -2.6792 0.0000 C 0 0 0 0... | InChI=1S/C19H23N3O4/c1-10-8-21(5-4-17(10)23)16-7-15-12(6-14(16)20)18(24)13(19(25)26)9-22(15)11-2-3-11/h6-7,9-11,17,23H,2-5,8,20H2,1H3,(H,25,26) | FCOWJRSGLIANNU-UHFFFAOYSA-N | 1.82 | 2 | C19H23N3O4 | 357.41 | 6 | 3 | 26 | 357.41 | -0.06 | 0 | 108.79 | 0.72 | N | 3 | CHEMBL138183 | CHEMBL138183 | CHEMBL138183 | null | null | null | null | Escherichia coli | null | null | 562 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Antibacterial activity tested against Escherichia coli ISF 432 | CHEMBL1129660 | Non-molecular target assigned | N | null | 1 | CHEMBL354 | null | null | null | Escherichia coli | Escherichia coli | false | ORGANISM | 562 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The 6-aminoquinolone had previously been identified as a new class of quinolone antibacterial agents. To continue our structure-activity relationship (SAR) study in this series, novel 6-amino-8-methylquinolone derivatives have now been synthesized and evaluated for in vitro antibacterial activity. We have shown that th... | Cecchetti V, Fravolini A, Lorenzini MC, Tabarrini O, Terni P, Xin T. | 10.1021/jm950558v | null | 436 | 2 | J Med Chem | null | 8,558,512 | 1 | Studies on 6-aminoquinolones: synthesis and antibacterial evaluation of 6-amino-8-methylquinolones. | 39 | 1,996 |
null | 46,880 | CHEMBL679044 | Antibacterial activity tested against Enterobacter cloacae OMNFI 174 | F | BAO_0000218 | organism-based format | CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCC1O | null | CHEMBL1129660 | J Med Chem | 1,996 | CHEMBL138183 | null | null | 0 | http://www.openphacts.org/units/MicrogramPerMilliliter | 267,391 | = | 1 | 1 | = | MIC | ug.mL-1 | 2 | CHEMBL349 | Enterobacter cloacae | Enterobacter cloacae | 550 | null | MIC | ug ml-1 | UO_0000274 | 2.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCC1O |
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
7.2667 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 -3.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 -2.6792 0.0000 C 0 0 0 0... | InChI=1S/C19H23N3O4/c1-10-8-21(5-4-17(10)23)16-7-15-12(6-14(16)20)18(24)13(19(25)26)9-22(15)11-2-3-11/h6-7,9-11,17,23H,2-5,8,20H2,1H3,(H,25,26) | FCOWJRSGLIANNU-UHFFFAOYSA-N | 1.82 | 2 | C19H23N3O4 | 357.41 | 6 | 3 | 26 | 357.41 | -0.06 | 0 | 108.79 | 0.72 | N | 3 | CHEMBL138183 | CHEMBL138183 | CHEMBL138183 | null | null | null | null | Enterobacter cloacae | null | null | 550 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Antibacterial activity tested against Enterobacter cloacae OMNFI 174 | CHEMBL1129660 | Non-molecular target assigned | N | null | 1 | CHEMBL349 | null | null | null | Enterobacter cloacae | Enterobacter cloacae | false | ORGANISM | 550 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The 6-aminoquinolone had previously been identified as a new class of quinolone antibacterial agents. To continue our structure-activity relationship (SAR) study in this series, novel 6-amino-8-methylquinolone derivatives have now been synthesized and evaluated for in vitro antibacterial activity. We have shown that th... | Cecchetti V, Fravolini A, Lorenzini MC, Tabarrini O, Terni P, Xin T. | 10.1021/jm950558v | null | 436 | 2 | J Med Chem | null | 8,558,512 | 1 | Studies on 6-aminoquinolones: synthesis and antibacterial evaluation of 6-amino-8-methylquinolones. | 39 | 1,996 |
null | 46,881 | CHEMBL765244 | Antibacterial activity tested against Proteus vulgaris CNUR 5 | F | BAO_0000218 | organism-based format | CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCC1O | null | CHEMBL1129660 | J Med Chem | 1,996 | CHEMBL138183 | null | null | 0 | http://www.openphacts.org/units/MicrogramPerMilliliter | 267,391 | = | 1 | 1 | = | MIC | ug.mL-1 | 128 | CHEMBL614450 | Proteus vulgaris | Proteus vulgaris | 585 | null | MIC | ug ml-1 | UO_0000274 | 128.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCC1O |
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
7.2667 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 -3.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 -2.6792 0.0000 C 0 0 0 0... | InChI=1S/C19H23N3O4/c1-10-8-21(5-4-17(10)23)16-7-15-12(6-14(16)20)18(24)13(19(25)26)9-22(15)11-2-3-11/h6-7,9-11,17,23H,2-5,8,20H2,1H3,(H,25,26) | FCOWJRSGLIANNU-UHFFFAOYSA-N | 1.82 | 2 | C19H23N3O4 | 357.41 | 6 | 3 | 26 | 357.41 | -0.06 | 0 | 108.79 | 0.72 | N | 3 | CHEMBL138183 | CHEMBL138183 | CHEMBL138183 | null | null | null | null | Proteus vulgaris | null | null | 585 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Antibacterial activity tested against Proteus vulgaris CNUR 5 | CHEMBL1129660 | Non-molecular target assigned | N | null | 1 | CHEMBL614450 | null | null | null | Proteus vulgaris | Proteus vulgaris | false | ORGANISM | 585 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The 6-aminoquinolone had previously been identified as a new class of quinolone antibacterial agents. To continue our structure-activity relationship (SAR) study in this series, novel 6-amino-8-methylquinolone derivatives have now been synthesized and evaluated for in vitro antibacterial activity. We have shown that th... | Cecchetti V, Fravolini A, Lorenzini MC, Tabarrini O, Terni P, Xin T. | 10.1021/jm950558v | null | 436 | 2 | J Med Chem | null | 8,558,512 | 1 | Studies on 6-aminoquinolones: synthesis and antibacterial evaluation of 6-amino-8-methylquinolones. | 39 | 1,996 |
null | 46,882 | CHEMBL767635 | Antibacterial activity tested against Providencia stuartii CNUR 5 | F | BAO_0000218 | organism-based format | CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCC1O | null | CHEMBL1129660 | J Med Chem | 1,996 | CHEMBL138183 | null | null | 0 | http://www.openphacts.org/units/MicrogramPerMilliliter | 267,391 | = | 1 | 1 | = | MIC | ug.mL-1 | 8 | CHEMBL614445 | Providencia stuartii | Providencia stuartii | 588 | null | MIC | ug ml-1 | UO_0000274 | 8.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCC1O |
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
7.2667 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 -3.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 -2.6792 0.0000 C 0 0 0 0... | InChI=1S/C19H23N3O4/c1-10-8-21(5-4-17(10)23)16-7-15-12(6-14(16)20)18(24)13(19(25)26)9-22(15)11-2-3-11/h6-7,9-11,17,23H,2-5,8,20H2,1H3,(H,25,26) | FCOWJRSGLIANNU-UHFFFAOYSA-N | 1.82 | 2 | C19H23N3O4 | 357.41 | 6 | 3 | 26 | 357.41 | -0.06 | 0 | 108.79 | 0.72 | N | 3 | CHEMBL138183 | CHEMBL138183 | CHEMBL138183 | null | null | null | null | Providencia stuartii | null | null | 588 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Antibacterial activity tested against Providencia stuartii CNUR 5 | CHEMBL1129660 | Non-molecular target assigned | N | null | 1 | CHEMBL614445 | null | null | null | Providencia stuartii | Providencia stuartii | false | ORGANISM | 588 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The 6-aminoquinolone had previously been identified as a new class of quinolone antibacterial agents. To continue our structure-activity relationship (SAR) study in this series, novel 6-amino-8-methylquinolone derivatives have now been synthesized and evaluated for in vitro antibacterial activity. We have shown that th... | Cecchetti V, Fravolini A, Lorenzini MC, Tabarrini O, Terni P, Xin T. | 10.1021/jm950558v | null | 436 | 2 | J Med Chem | null | 8,558,512 | 1 | Studies on 6-aminoquinolones: synthesis and antibacterial evaluation of 6-amino-8-methylquinolones. | 39 | 1,996 |
null | 46,883 | CHEMBL700138 | Antibacterial activity tested against Klebsiella pneumoniae (Klebsiella pneumoniae) ATCC 10031 | F | BAO_0000218 | organism-based format | CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCC1O | null | CHEMBL1129660 | J Med Chem | 1,996 | CHEMBL138183 | null | null | 0 | http://www.openphacts.org/units/MicrogramPerMilliliter | 267,391 | = | 1 | 1 | = | MIC | ug.mL-1 | 0.03 | CHEMBL350 | Klebsiella pneumoniae | Klebsiella pneumoniae | 573 | null | MIC | ug ml-1 | UO_0000274 | 0.03 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC1CN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CCC1O |
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
7.2667 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5542 -3.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 -1.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8292 -2.6792 0.0000 C 0 0 0 0... | InChI=1S/C19H23N3O4/c1-10-8-21(5-4-17(10)23)16-7-15-12(6-14(16)20)18(24)13(19(25)26)9-22(15)11-2-3-11/h6-7,9-11,17,23H,2-5,8,20H2,1H3,(H,25,26) | FCOWJRSGLIANNU-UHFFFAOYSA-N | 1.82 | 2 | C19H23N3O4 | 357.41 | 6 | 3 | 26 | 357.41 | -0.06 | 0 | 108.79 | 0.72 | N | 3 | CHEMBL138183 | CHEMBL138183 | CHEMBL138183 | null | null | null | null | Klebsiella pneumoniae | null | null | 573 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Antibacterial activity tested against Klebsiella pneumoniae (Klebsiella pneumoniae) ATCC 10031 | CHEMBL1129660 | Non-molecular target assigned | N | null | 1 | CHEMBL350 | null | null | null | Klebsiella pneumoniae | Klebsiella pneumoniae | false | ORGANISM | 573 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The 6-aminoquinolone had previously been identified as a new class of quinolone antibacterial agents. To continue our structure-activity relationship (SAR) study in this series, novel 6-amino-8-methylquinolone derivatives have now been synthesized and evaluated for in vitro antibacterial activity. We have shown that th... | Cecchetti V, Fravolini A, Lorenzini MC, Tabarrini O, Terni P, Xin T. | 10.1021/jm950558v | null | 436 | 2 | J Med Chem | null | 8,558,512 | 1 | Studies on 6-aminoquinolones: synthesis and antibacterial evaluation of 6-amino-8-methylquinolones. | 39 | 1,996 |
null | 51,895 | CHEMBL765482 | Inhibition of human recombinant phosphodiesterase 4A | B | BAO_0000357 | single protein format | CCCC(=O)Nc1ccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)cc1 | null | CHEMBL1135122 | Bioorg Med Chem Lett | 2,002 | CHEMBL286921 | null | 8.32 | 0 | http://www.openphacts.org/units/Nanomolar | 52,317 | = | 1 | 1 | = | IC50 | nM | 4.8 | CHEMBL254 | Homo sapiens | 3',5'-cyclic-AMP phosphodiesterase 4A | 9606 | null | IC50 | nM | UO_0000065 | 4.8 | 18.14 | 0.33 | 1.80 | 13.76 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCCC(=O)Nc1ccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)cc1 |
RDKit 2D
34 37 0 0 1 0 0 0 0 0999 V2000
7.5167 -9.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8042 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5167 -10.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8125 -8.8500 0.0000 C 0 0 0 0... | InChI=1S/C29H34N2O3/c1-3-6-29(32)31-24-12-9-22(10-13-24)26(19-21-15-17-30-18-16-21)23-11-14-27(33-2)28(20-23)34-25-7-4-5-8-25/h9-18,20,25-26H,3-8,19H2,1-2H3,(H,31,32)/t26-/m1/s1 | HRGGMEYNCDFKRQ-AREMUKBSSA-N | 6.52 | 3 | C29H34N2O3 | 458.60 | 4 | 1 | 34 | 458.6 | -0.41 | 1 | 60.45 | 0.38 | N | 10 | CHEMBL286921 | CHEMBL286921 | CHEMBL286921 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibition of human recombinant phosphodiesterase 4A | CHEMBL1135122 | Homologous protein target assigned | H | null | 1 | CHEMBL254 | null | null | null | Homo sapiens | 3',5'-cyclic-AMP phosphodiesterase 4A | false | SINGLE PROTEIN | 9,606 | P27815 | 3',5'-cyclic-AMP phosphodiesterase 4A | PROTEIN | 306 | 1 | null | null | null | null | null | null | null | null | null | null | null | The discovery, synthesis and biological activity of a series of triarylethane phosphodiesterase 4 inhibitors is described. Structure-activity relationship studies are presented for CDP840 (29), a potent, chiral, selective inhibitor of PDE 4 (IC(50) 4nM). CDP840 is non-emetic in the ferret at 30mgkg(-1) (po), active in ... | Alexander RP, Warrellow GJ, Eaton MA, Boyd EC, Head JC, Porter JR, Brown JA, Reuberson JT, Hutchinson B, Turner P, Boyce B, Barnes D, Mason B, Cannell A, Taylor RJ, Zomaya A, Millican A, Leonard J, Morphy R, Wales M, Perry M, Allen RA, Gozzard N, Hughes B, Higgs G. | 10.1016/s0960-894x(02)00202-0 | null | 1451 | 11 | Bioorg Med Chem Lett | null | 12,031,318 | 1 | CDP840. A prototype of a novel class of orally active anti-inflammatory phosphodiesterase 4 inhibitors. | 12 | 2,002 |
null | 51,896 | CHEMBL701320 | Inhibition of LPS-stimulated TNF-alpha production in human whole blood | F | BAO_0000218 | organism-based format | CCCC(=O)Nc1ccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)cc1 | null | CHEMBL1135122 | Bioorg Med Chem Lett | 2,002 | CHEMBL286921 | null | 4.64 | 0 | http://www.openphacts.org/units/Nanomolar | 52,317 | = | 1 | 1 | = | IC50 | nM | 22,900 | CHEMBL372 | Homo sapiens | Homo sapiens | 9606 | null | IC50 | uM | UO_0000065 | 22.9 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCCC(=O)Nc1ccc([C@@H](Cc2ccncc2)c2ccc(OC)c(OC3CCCC3)c2)cc1 |
RDKit 2D
34 37 0 0 1 0 0 0 0 0999 V2000
7.5167 -9.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8042 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5167 -10.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8125 -8.8500 0.0000 C 0 0 0 0... | InChI=1S/C29H34N2O3/c1-3-6-29(32)31-24-12-9-22(10-13-24)26(19-21-15-17-30-18-16-21)23-11-14-27(33-2)28(20-23)34-25-7-4-5-8-25/h9-18,20,25-26H,3-8,19H2,1-2H3,(H,31,32)/t26-/m1/s1 | HRGGMEYNCDFKRQ-AREMUKBSSA-N | 6.52 | 3 | C29H34N2O3 | 458.60 | 4 | 1 | 34 | 458.6 | -0.41 | 1 | 60.45 | 0.38 | N | 10 | CHEMBL286921 | CHEMBL286921 | CHEMBL286921 | null | null | null | null | Homo sapiens | null | null | 9,606 | Blood | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Inhibition of LPS-stimulated TNF-alpha production in human whole blood | CHEMBL1135122 | Non-molecular target assigned | N | null | 1 | CHEMBL372 | CHEMBL3638178 | null | null | Homo sapiens | Homo sapiens | false | ORGANISM | 9,606 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The discovery, synthesis and biological activity of a series of triarylethane phosphodiesterase 4 inhibitors is described. Structure-activity relationship studies are presented for CDP840 (29), a potent, chiral, selective inhibitor of PDE 4 (IC(50) 4nM). CDP840 is non-emetic in the ferret at 30mgkg(-1) (po), active in ... | Alexander RP, Warrellow GJ, Eaton MA, Boyd EC, Head JC, Porter JR, Brown JA, Reuberson JT, Hutchinson B, Turner P, Boyce B, Barnes D, Mason B, Cannell A, Taylor RJ, Zomaya A, Millican A, Leonard J, Morphy R, Wales M, Perry M, Allen RA, Gozzard N, Hughes B, Higgs G. | 10.1016/s0960-894x(02)00202-0 | null | 1451 | 11 | Bioorg Med Chem Lett | null | 12,031,318 | 1 | CDP840. A prototype of a novel class of orally active anti-inflammatory phosphodiesterase 4 inhibitors. | 12 | 2,002 |
null | 51,897 | CHEMBL807818 | Inhibitory activity against TNF-alpha production using lipopolysaccharide stimulated human monocytic cells | F | BAO_0000219 | cell-based format | CCOCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1 | null | CHEMBL1136818 | Bioorg Med Chem Lett | 2,003 | CHEMBL43042 | null | 7.13 | 0 | http://www.openphacts.org/units/Nanomolar | 73,549 | = | 1 | 1 | = | IC50 | nM | 74 | CHEMBL614245 | Homo sapiens | THP-1 | 9606 | null | IC50 | nM | UO_0000065 | 74.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCOCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1 |
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
1.0625 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1625 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 -0.2167 0.0000 N 0 0 0 0... | InChI=1S/C21H18FN5O2/c1-2-28-14-27-20(19(25-26-27)15-8-10-16(22)11-9-15)18-12-13-23-21(24-18)29-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3 | HGGZEKIWLQHYRC-UHFFFAOYSA-N | 4.33 | 4 | C21H18FN5O2 | 391.41 | 7 | 0 | 29 | 391.41 | -1.51 | 0 | 74.95 | 0.47 | N | 7 | CHEMBL43042 | CHEMBL43042 | CHEMBL43042 | null | null | null | THP-1 | Homo sapiens | null | null | 9,606 | null | F | Functional | BAO_0000219 | cell-based format | CHEMBL3307574 | Target assigned is non-molecular | 1 | Inhibitory activity against TNF-alpha production using lipopolysaccharide stimulated human monocytic cells | CHEMBL1136818 | Non-molecular target assigned | N | null | 1 | CHEMBL614245 | null | null | null | Homo sapiens | THP-1 | false | CELL-LINE | 9,606 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | 4-Aryl-5-pyridyl and 4-aryl-5-pyrimidyl based inhibitors of TNF-alpha production, which contain a novel triazole 5-member heterocyclic core, are described. Many pyridyl triazoles containing either an alkyl ether or a substituted aryl side chain on the triazole core showed sub-micromolar activity against LPS-induced TNF... | Tullis JS, VanRens JC, Natchus MG, Clark MP, De B, Hsieh LC, Janusz MJ. | 10.1016/s0960-894x(03)00238-5 | null | 1665 | 10 | Bioorg Med Chem Lett | null | 12,729,637 | 1 | The development of new triazole based inhibitors of tumor necrosis factor-alpha (TNF-alpha) production. | 13 | 2,003 |
null | 51,898 | CHEMBL807818 | Inhibitory activity against TNF-alpha production using lipopolysaccharide stimulated human monocytic cells | F | BAO_0000219 | cell-based format | CCOCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCc2ccccc2)n1 | null | CHEMBL1136818 | Bioorg Med Chem Lett | 2,003 | CHEMBL42959 | null | 7 | 0 | http://www.openphacts.org/units/Nanomolar | 73,565 | = | 1 | 1 | = | IC50 | nM | 100 | CHEMBL614245 | Homo sapiens | THP-1 | 9606 | null | IC50 | nM | UO_0000065 | 100.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCOCn1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCc2ccccc2)n1 |
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
-0.2250 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6792 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0792 -0.2167 0.0000 N 0 0 0 0... | InChI=1S/C22H21FN6O/c1-2-30-15-29-21(20(27-28-29)17-8-10-18(23)11-9-17)19-12-13-24-22(26-19)25-14-16-6-4-3-5-7-16/h3-13H,2,14-15H2,1H3,(H,24,25,26) | GXMVDAJMBKTOBP-UHFFFAOYSA-N | 4.15 | 4 | C22H21FN6O | 404.45 | 7 | 1 | 30 | 404.45 | -1.61 | 0 | 77.75 | 0.48 | N | 8 | CHEMBL42959 | CHEMBL42959 | CHEMBL42959 | null | null | null | THP-1 | Homo sapiens | null | null | 9,606 | null | F | Functional | BAO_0000219 | cell-based format | CHEMBL3307574 | Target assigned is non-molecular | 1 | Inhibitory activity against TNF-alpha production using lipopolysaccharide stimulated human monocytic cells | CHEMBL1136818 | Non-molecular target assigned | N | null | 1 | CHEMBL614245 | null | null | null | Homo sapiens | THP-1 | false | CELL-LINE | 9,606 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | 4-Aryl-5-pyridyl and 4-aryl-5-pyrimidyl based inhibitors of TNF-alpha production, which contain a novel triazole 5-member heterocyclic core, are described. Many pyridyl triazoles containing either an alkyl ether or a substituted aryl side chain on the triazole core showed sub-micromolar activity against LPS-induced TNF... | Tullis JS, VanRens JC, Natchus MG, Clark MP, De B, Hsieh LC, Janusz MJ. | 10.1016/s0960-894x(03)00238-5 | null | 1665 | 10 | Bioorg Med Chem Lett | null | 12,729,637 | 1 | The development of new triazole based inhibitors of tumor necrosis factor-alpha (TNF-alpha) production. | 13 | 2,003 |
null | 51,900 | CHEMBL647884 | In vitro binding affinity to the angiotensin II receptor, type 1 in rat liver | B | BAO_0000019 | assay format | CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CCSSCC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | null | CHEMBL1126724 | J Med Chem | 1,993 | CHEMBL264450 | null | 8.89 | 0 | http://www.openphacts.org/units/Nanomolar | 97,089 | = | 1 | 1 | = | IC50 | nM | 1.3 | CHEMBL2094250 | Rattus norvegicus | Angiotensin II receptor (AT-1) type-1 | 10116 | null | IC50 | nM | UO_0000065 | 1.3 | 8.69 | null | null | null | -1 | 0 | -1 | null | PEPTIDE1{[Sar].R.[dHcy].[dY].[dHcy].H.[dP].F}$PEPTIDE1,PEPTIDE1,5:R3-3:R3$$$ | -1 | null | Protein | 0 | false | false | 0 | null | -1 | BOTH | false | false | null | null | false | CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CCSSCC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O |
RDKit 2D
71 75 0 0 1 0 0 0 0 0999 V2000
7.2292 -3.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 -2.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6792 -3.5625 0.0000 N 0 0 0 0... | InChI=1S/C46H63N13O10S2/c1-49-25-38(61)53-31(9-5-17-51-46(47)48)39(62)54-32-15-19-70-71-20-16-33(55-42(65)34(56-40(32)63)21-28-11-13-30(60)14-12-28)41(64)57-35(23-29-24-50-26-52-29)44(67)59-18-6-10-37(59)43(66)58-36(45(68)69)22-27-7-3-2-4-8-27/h2-4,7-8,11-14,24,26,31-37,49,60H,5-6,9-10,15-23,25H2,1H3,(H,50,52)(H,53,61)... | VUJKZLLQFJUYIG-VZQVFHNMSA-N | null | null | C46H63N13O10S2 | 1022.22 | null | null | null | 1,022.22 | null | null | null | null | null | null | CHEMBL264450 | CHEMBL264450 | CHEMBL264450 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000019 | assay format | null | Multiple homologous protein targets may be assigned | 4 | In vitro binding affinity to the angiotensin II receptor, type 1 in rat liver | CHEMBL1126724 | Homologous protein target assigned | H | null | 1 | CHEMBL2094250 | null | null | null | Rattus norvegicus | Angiotensin II receptor (AT-1) type-1 | false | PROTEIN FAMILY | 10,116 | P29089 | Type-1 angiotensin II receptor B | PROTEIN | 1,661 | 2 | null | null | null | null | null | null | null | null | null | null | null | Angiotensin II, Asp-Arg-Val-Tyr-His-Pro-Phe, binds its receptor with a postulated turn centered at residue four. Analogs of angiotensin II which contain a disulfide bridge between the side chains of residues 3 and 5 retain significant activity consistent with this hypothesis. Incorporation of 4-mercaptoproline residues... | Plucinska K, Kataoka T, Yodo M, Cody WL, He JX, Humblet C, Lu GH, Lunney E, Major TC, Panek RL. | 10.1021/jm00065a013 | null | 1902 | 13 | J Med Chem | null | 8,515,427 | 1 | Multiple binding modes for the receptor-bound conformations of cyclic AII agonists. | 36 | 1,993 |
null | 51,901 | CHEMBL647843 | In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus. | B | BAO_0000357 | single protein format | CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CCSSCC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | null | CHEMBL1126724 | J Med Chem | 1,993 | CHEMBL264450 | null | 7.1 | 0 | http://www.openphacts.org/units/Nanomolar | 97,089 | = | 1 | 1 | = | IC50 | nM | 80 | CHEMBL4607 | Homo sapiens | Type-2 angiotensin II receptor | 9606 | null | IC50 | nM | UO_0000065 | 80.0 | 6.94 | null | null | null | -1 | 0 | -1 | null | PEPTIDE1{[Sar].R.[dHcy].[dY].[dHcy].H.[dP].F}$PEPTIDE1,PEPTIDE1,5:R3-3:R3$$$ | -1 | null | Protein | 0 | false | false | 0 | null | -1 | BOTH | false | false | null | null | false | CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CCSSCC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O |
RDKit 2D
71 75 0 0 1 0 0 0 0 0999 V2000
7.2292 -3.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 -2.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6792 -3.5625 0.0000 N 0 0 0 0... | InChI=1S/C46H63N13O10S2/c1-49-25-38(61)53-31(9-5-17-51-46(47)48)39(62)54-32-15-19-70-71-20-16-33(55-42(65)34(56-40(32)63)21-28-11-13-30(60)14-12-28)41(64)57-35(23-29-24-50-26-52-29)44(67)59-18-6-10-37(59)43(66)58-36(45(68)69)22-27-7-3-2-4-8-27/h2-4,7-8,11-14,24,26,31-37,49,60H,5-6,9-10,15-23,25H2,1H3,(H,50,52)(H,53,61)... | VUJKZLLQFJUYIG-VZQVFHNMSA-N | null | null | C46H63N13O10S2 | 1022.22 | null | null | null | 1,022.22 | null | null | null | null | null | null | CHEMBL264450 | CHEMBL264450 | CHEMBL264450 | null | null | null | null | Oryctolagus cuniculus | null | null | 9,986 | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus. | CHEMBL1126724 | Homologous protein target assigned | H | null | 1 | CHEMBL4607 | null | null | null | Homo sapiens | Type-2 angiotensin II receptor | false | SINGLE PROTEIN | 9,606 | P50052 | Type-2 angiotensin II receptor | PROTEIN | 2,924 | 1 | null | null | null | null | null | null | null | null | null | null | null | Angiotensin II, Asp-Arg-Val-Tyr-His-Pro-Phe, binds its receptor with a postulated turn centered at residue four. Analogs of angiotensin II which contain a disulfide bridge between the side chains of residues 3 and 5 retain significant activity consistent with this hypothesis. Incorporation of 4-mercaptoproline residues... | Plucinska K, Kataoka T, Yodo M, Cody WL, He JX, Humblet C, Lu GH, Lunney E, Major TC, Panek RL. | 10.1021/jm00065a013 | null | 1902 | 13 | J Med Chem | null | 8,515,427 | 1 | Multiple binding modes for the receptor-bound conformations of cyclic AII agonists. | 36 | 1,993 |
null | 51,902 | CHEMBL770664 | Agonist efficacy assessed from contractile responses on rabbit aorta (AT1) | F | BAO_0000218 | organism-based format | CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CCSSCC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O | null | CHEMBL1126724 | J Med Chem | 1,993 | CHEMBL264450 | null | 8.49 | 0 | http://www.openphacts.org/units/Nanomolar | 97,089 | = | 1 | 1 | = | EC50 | nM | 3.2 | CHEMBL374 | Oryctolagus cuniculus | Oryctolagus cuniculus | 9986 | null | EC50 | nM | UO_0000065 | 3.2 | null | null | null | null | -1 | 0 | -1 | null | PEPTIDE1{[Sar].R.[dHcy].[dY].[dHcy].H.[dP].F}$PEPTIDE1,PEPTIDE1,5:R3-3:R3$$$ | -1 | null | Protein | 0 | false | false | 0 | null | -1 | BOTH | false | false | null | null | false | CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CCSSCC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O |
RDKit 2D
71 75 0 0 1 0 0 0 0 0999 V2000
7.2292 -3.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4292 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 -2.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6792 -3.5625 0.0000 N 0 0 0 0... | InChI=1S/C46H63N13O10S2/c1-49-25-38(61)53-31(9-5-17-51-46(47)48)39(62)54-32-15-19-70-71-20-16-33(55-42(65)34(56-40(32)63)21-28-11-13-30(60)14-12-28)41(64)57-35(23-29-24-50-26-52-29)44(67)59-18-6-10-37(59)43(66)58-36(45(68)69)22-27-7-3-2-4-8-27/h2-4,7-8,11-14,24,26,31-37,49,60H,5-6,9-10,15-23,25H2,1H3,(H,50,52)(H,53,61)... | VUJKZLLQFJUYIG-VZQVFHNMSA-N | null | null | C46H63N13O10S2 | 1022.22 | null | null | null | 1,022.22 | null | null | null | null | null | null | CHEMBL264450 | CHEMBL264450 | CHEMBL264450 | null | null | null | null | Oryctolagus cuniculus | null | null | 9,986 | Aorta | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Agonist efficacy assessed from contractile responses on rabbit aorta (AT1) | CHEMBL1126724 | Non-molecular target assigned | N | null | 1 | CHEMBL374 | CHEMBL3638186 | null | null | Oryctolagus cuniculus | Oryctolagus cuniculus | false | ORGANISM | 9,986 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | Angiotensin II, Asp-Arg-Val-Tyr-His-Pro-Phe, binds its receptor with a postulated turn centered at residue four. Analogs of angiotensin II which contain a disulfide bridge between the side chains of residues 3 and 5 retain significant activity consistent with this hypothesis. Incorporation of 4-mercaptoproline residues... | Plucinska K, Kataoka T, Yodo M, Cody WL, He JX, Humblet C, Lu GH, Lunney E, Major TC, Panek RL. | 10.1021/jm00065a013 | null | 1902 | 13 | J Med Chem | null | 8,515,427 | 1 | Multiple binding modes for the receptor-bound conformations of cyclic AII agonists. | 36 | 1,993 |
null | 51,903 | CHEMBL663490 | Binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand. | B | BAO_0000357 | single protein format | Cc1cccc(NC(=O)NC2N=C(N3CCCC3)c3ccccc3N(C)C2=O)c1 | null | CHEMBL1127663 | J Med Chem | 1,994 | CHEMBL315214 | null | 6.32 | 0 | http://www.openphacts.org/units/Nanomolar | 318,519 | = | 1 | 1 | = | IC50 | nM | 480 | CHEMBL2871 | Rattus norvegicus | Cholecystokinin receptor type A | 10116 | null | IC50 | nM | UO_0000065 | 480.0 | 16.14 | 0.30 | 3.36 | 8.20 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1cccc(NC(=O)NC2N=C(N3CCCC3)c3ccccc3N(C)C2=O)c1 |
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
5.6792 -7.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1000 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9417 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1000 -6.0042 0.0000 N 0 0 0 0... | InChI=1S/C22H25N5O2/c1-15-8-7-9-16(14-15)23-22(29)25-19-21(28)26(2)18-11-4-3-10-17(18)20(24-19)27-12-5-6-13-27/h3-4,7-11,14,19H,5-6,12-13H2,1-2H3,(H2,23,25,29) | PGOJZWSRPJMLLS-UHFFFAOYSA-N | 2.96 | 2 | C22H25N5O2 | 391.48 | 4 | 2 | 29 | 391.48 | -1.03 | 0 | 77.04 | 0.83 | N | 2 | CHEMBL315214 | CHEMBL315214 | CHEMBL315214 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand. | CHEMBL1127663 | Direct protein target assigned | D | null | 1 | CHEMBL2871 | null | null | null | Rattus norvegicus | Cholecystokinin receptor type A | false | SINGLE PROTEIN | 10,116 | P30551 | Cholecystokinin receptor type A | PROTEIN | 1,201 | 1 | null | null | null | null | null | null | null | null | null | null | null | Showell GA, Bourrain S, Neduvelil JG, Fletcher SR, Baker R, Watt AP, Fletcher AE, Freedman SB, Kemp JA, Marshall GR. | 10.1021/jm00032a002 | null | 719 | 6 | J Med Chem | null | 8,145,219 | 1 | High-affinity and potent, water-soluble 5-amino-1,4-benzodiazepine CCKB/gastrin receptor antagonists containing a cationic solubilizing group. | 37 | 1,994 | |
null | 51,904 | CHEMBL657472 | Binding activity against Cholecystokinin type B receptor from guinea pig cortex using [125]BH CCK-8s as radioligand. | B | BAO_0000019 | assay format | Cc1cccc(NC(=O)NC2N=C(N3CCCC3)c3ccccc3N(C)C2=O)c1 | null | CHEMBL1127663 | J Med Chem | 1,994 | CHEMBL315214 | null | 6.86 | 0 | http://www.openphacts.org/units/Nanomolar | 318,519 | = | 1 | 1 | = | IC50 | nM | 137 | CHEMBL298 | Homo sapiens | Gastrin/cholecystokinin type B receptor | 9606 | null | IC50 | nM | UO_0000065 | 137.0 | 17.53 | 0.32 | 3.90 | 8.91 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1cccc(NC(=O)NC2N=C(N3CCCC3)c3ccccc3N(C)C2=O)c1 |
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
5.6792 -7.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1000 -7.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9417 -6.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1000 -6.0042 0.0000 N 0 0 0 0... | InChI=1S/C22H25N5O2/c1-15-8-7-9-16(14-15)23-22(29)25-19-21(28)26(2)18-11-4-3-10-17(18)20(24-19)27-12-5-6-13-27/h3-4,7-11,14,19H,5-6,12-13H2,1-2H3,(H2,23,25,29) | PGOJZWSRPJMLLS-UHFFFAOYSA-N | 2.96 | 2 | C22H25N5O2 | 391.48 | 4 | 2 | 29 | 391.48 | -1.03 | 0 | 77.04 | 0.83 | N | 2 | CHEMBL315214 | CHEMBL315214 | CHEMBL315214 | null | null | null | null | Cavia porcellus | null | null | 10,141 | null | B | Binding | BAO_0000019 | assay format | null | Homologous single protein target assigned | 8 | Binding activity against Cholecystokinin type B receptor from guinea pig cortex using [125]BH CCK-8s as radioligand. | CHEMBL1127663 | Homologous protein target assigned | H | null | 1 | CHEMBL298 | null | null | null | Homo sapiens | Gastrin/cholecystokinin type B receptor | false | SINGLE PROTEIN | 9,606 | P32239 | Gastrin/cholecystokinin type B receptor | PROTEIN | 109 | 1 | null | null | null | null | null | null | null | null | null | null | null | Showell GA, Bourrain S, Neduvelil JG, Fletcher SR, Baker R, Watt AP, Fletcher AE, Freedman SB, Kemp JA, Marshall GR. | 10.1021/jm00032a002 | null | 719 | 6 | J Med Chem | null | 8,145,219 | 1 | High-affinity and potent, water-soluble 5-amino-1,4-benzodiazepine CCKB/gastrin receptor antagonists containing a cationic solubilizing group. | 37 | 1,994 | |
null | 51,905 | CHEMBL665989 | Binding affinity against corticosteroid-binding globulin | B | BAO_0000357 | single protein format | C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | null | CHEMBL1126971 | J Med Chem | 1,993 | CHEMBL316048 | ANDROSTANEDIOL | null | 0 | null | 264,670 | = | 1 | 0 | = | Log 1/K | null | -5 | CHEMBL2421 | Homo sapiens | Corticosteroid-binding globulin | 9606 | null | Log 1/K | null | null | -5.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 1 | false | false | 0 | ANDROSTANEDIOL | -1 | MOL | false | false | null | null | false | C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 |
RDKit 2D
25 28 0 0 1 0 0 0 0 0999 V2000
1.8693 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 0.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 0.1585 0.0000 C 0 0 0 0... | InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 | CBMYJHIOYJEBSB-YSZCXEEOSA-N | 3.75 | 0 | C19H32O2 | 292.46 | 2 | 2 | 21 | 292.46 | 2.37 | 0 | 40.46 | 0.71 | N | 0 | CHEMBL316048 | CHEMBL316048 | CHEMBL316048 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Binding affinity against corticosteroid-binding globulin | CHEMBL1126971 | Homologous protein target assigned | H | null | 1 | CHEMBL2421 | null | null | null | Homo sapiens | Corticosteroid-binding globulin | false | SINGLE PROTEIN | 9,606 | P08185 | Corticosteroid-binding globulin | PROTEIN | 762 | 1 | null | null | null | null | null | null | null | null | null | null | null | An alternative method for determining structure-activity correlations is presented. Ligand molecules are described using data matrices derived from the results of N by N (each molecule compared to every other) molecular similarity calculations. The matrices were analyzed using a neural network pattern recognition techn... | Good AC, So SS, Richards WG. | 10.1021/jm00056a002 | null | 433 | 4 | J Med Chem | null | 8,474,098 | 1 | Structure-activity relationships from molecular similarity matrices. | 36 | 1,993 |
null | 51,906 | CHEMBL812631 | Binding affinity against testosterone-binding globulin (TeBG) | B | BAO_0000357 | single protein format | C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | null | CHEMBL1126971 | J Med Chem | 1,993 | CHEMBL316048 | ANDROSTANEDIOL | null | 0 | null | 264,670 | = | 1 | 0 | = | Log 1/K | null | -9.11 | CHEMBL3305 | Homo sapiens | Sex hormone-binding globulin | 9606 | null | Log 1/K | null | null | -9.11 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 1 | false | false | 0 | ANDROSTANEDIOL | -1 | MOL | false | false | null | null | false | C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 |
RDKit 2D
25 28 0 0 1 0 0 0 0 0999 V2000
1.8693 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 0.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5827 0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 0.1585 0.0000 C 0 0 0 0... | InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 | CBMYJHIOYJEBSB-YSZCXEEOSA-N | 3.75 | 0 | C19H32O2 | 292.46 | 2 | 2 | 21 | 292.46 | 2.37 | 0 | 40.46 | 0.71 | N | 0 | CHEMBL316048 | CHEMBL316048 | CHEMBL316048 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Binding affinity against testosterone-binding globulin (TeBG) | CHEMBL1126971 | Homologous protein target assigned | H | null | 1 | CHEMBL3305 | null | null | null | Homo sapiens | Sex hormone-binding globulin | false | SINGLE PROTEIN | 9,606 | P04278 | Sex hormone-binding globulin | PROTEIN | 1,625 | 1 | null | null | null | null | null | null | null | null | null | null | null | An alternative method for determining structure-activity correlations is presented. Ligand molecules are described using data matrices derived from the results of N by N (each molecule compared to every other) molecular similarity calculations. The matrices were analyzed using a neural network pattern recognition techn... | Good AC, So SS, Richards WG. | 10.1021/jm00056a002 | null | 433 | 4 | J Med Chem | null | 8,474,098 | 1 | Structure-activity relationships from molecular similarity matrices. | 36 | 1,993 |
null | 51,907 | CHEMBL665989 | Binding affinity against corticosteroid-binding globulin | B | BAO_0000357 | single protein format | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O | null | CHEMBL1126971 | J Med Chem | 1,993 | CHEMBL1232445 | null | null | 0 | null | 264,661 | = | 1 | 0 | = | Log 1/K | null | -5 | CHEMBL2421 | Homo sapiens | Corticosteroid-binding globulin | 9606 | null | Log 1/K | null | null | -5.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 1 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O |
RDKit 2D
24 27 0 0 1 0 0 0 0 0999 V2000
9.7473 -5.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7210 -5.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0270 -6.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3469 -5.9343 0.0000 C 0 0 0 0... | InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1 | PROQIPRRNZUXQM-PNVOZDDCSA-N | 2.58 | 1 | C18H24O3 | 288.39 | 3 | 3 | 21 | 288.39 | 2.51 | 0 | 60.69 | 0.69 | N | 0 | CHEMBL1232445 | CHEMBL1232445 | CHEMBL1232445 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Binding affinity against corticosteroid-binding globulin | CHEMBL1126971 | Homologous protein target assigned | H | null | 1 | CHEMBL2421 | null | null | null | Homo sapiens | Corticosteroid-binding globulin | false | SINGLE PROTEIN | 9,606 | P08185 | Corticosteroid-binding globulin | PROTEIN | 762 | 1 | null | null | null | null | null | null | null | null | null | null | null | An alternative method for determining structure-activity correlations is presented. Ligand molecules are described using data matrices derived from the results of N by N (each molecule compared to every other) molecular similarity calculations. The matrices were analyzed using a neural network pattern recognition techn... | Good AC, So SS, Richards WG. | 10.1021/jm00056a002 | null | 433 | 4 | J Med Chem | null | 8,474,098 | 1 | Structure-activity relationships from molecular similarity matrices. | 36 | 1,993 |
null | 51,908 | CHEMBL812631 | Binding affinity against testosterone-binding globulin (TeBG) | B | BAO_0000357 | single protein format | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O | null | CHEMBL1126971 | J Med Chem | 1,993 | CHEMBL1232445 | null | null | 0 | null | 264,661 | = | 1 | 0 | = | Log 1/K | null | -6.633 | CHEMBL3305 | Homo sapiens | Sex hormone-binding globulin | 9606 | null | Log 1/K | null | null | -6.633 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 1 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@H]2O |
RDKit 2D
24 27 0 0 1 0 0 0 0 0999 V2000
9.7473 -5.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7210 -5.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0270 -6.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3469 -5.9343 0.0000 C 0 0 0 0... | InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1 | PROQIPRRNZUXQM-PNVOZDDCSA-N | 2.58 | 1 | C18H24O3 | 288.39 | 3 | 3 | 21 | 288.39 | 2.51 | 0 | 60.69 | 0.69 | N | 0 | CHEMBL1232445 | CHEMBL1232445 | CHEMBL1232445 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Binding affinity against testosterone-binding globulin (TeBG) | CHEMBL1126971 | Homologous protein target assigned | H | null | 1 | CHEMBL3305 | null | null | null | Homo sapiens | Sex hormone-binding globulin | false | SINGLE PROTEIN | 9,606 | P04278 | Sex hormone-binding globulin | PROTEIN | 1,625 | 1 | null | null | null | null | null | null | null | null | null | null | null | An alternative method for determining structure-activity correlations is presented. Ligand molecules are described using data matrices derived from the results of N by N (each molecule compared to every other) molecular similarity calculations. The matrices were analyzed using a neural network pattern recognition techn... | Good AC, So SS, Richards WG. | 10.1021/jm00056a002 | null | 433 | 4 | J Med Chem | null | 8,474,098 | 1 | Structure-activity relationships from molecular similarity matrices. | 36 | 1,993 |
null | 51,909 | CHEMBL665989 | Binding affinity against corticosteroid-binding globulin | B | BAO_0000357 | single protein format | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O | null | CHEMBL1126971 | J Med Chem | 1,993 | CHEMBL757 | NANDROLONE | null | 0 | null | 264,659 | = | 1 | 0 | = | Log 1/K | null | -6.14 | CHEMBL2421 | Homo sapiens | Corticosteroid-binding globulin | 9606 | null | Log 1/K | null | null | -6.14 | null | null | null | null | null | 0 | 1 | null | null | 0 | 3.0 | Small molecule | 1 | false | false | 0 | NANDROLONE | 0 | MOL | false | false | -andr-; -olone | null | false | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@H]2O |
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
12.4424 -8.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5820 -7.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4300 -9.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1612 -8.1634 0.0000 C 0 0 0 0... | InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 | NPAGDVCDWIYMMC-IZPLOLCNSA-N | 3.49 | 0 | C18H26O2 | 274.40 | 2 | 1 | 20 | 274.4 | 2.56 | 0 | 37.3 | 0.73 | N | 0 | CHEMBL757 | CHEMBL757 | CHEMBL757 | Biobol [TRADE_NAME] | Decadura [TRADE_NAME] | Hybolin [TRADE_NAME] | Menidrabol [TRADE_NAME] | Nandrolone [INN] | Nandrolone [MERCK_INDEX] | Nandrolone [OTHER] | Nandrolone ciii [USP] | NSC-3351 [RESEARCH_CODE] | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Binding affinity against corticosteroid-binding globulin | CHEMBL1126971 | Homologous protein target assigned | H | null | 1 | CHEMBL2421 | null | null | null | Homo sapiens | Corticosteroid-binding globulin | false | SINGLE PROTEIN | 9,606 | P08185 | Corticosteroid-binding globulin | PROTEIN | 762 | 1 | null | null | null | null | null | null | null | Anemia, Aplastic | Aplastic anemia | 3.0 | 1 | An alternative method for determining structure-activity correlations is presented. Ligand molecules are described using data matrices derived from the results of N by N (each molecule compared to every other) molecular similarity calculations. The matrices were analyzed using a neural network pattern recognition techn... | Good AC, So SS, Richards WG. | 10.1021/jm00056a002 | null | 433 | 4 | J Med Chem | null | 8,474,098 | 1 | Structure-activity relationships from molecular similarity matrices. | 36 | 1,993 |
null | 51,910 | CHEMBL784482 | In vitro inhibition of [3H]GABA uptake in rat synaptosomes | F | BAO_0000220 | subcellular format | Cc1ccsc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1cccs1.Cl | null | CHEMBL1126711 | J Med Chem | 1,993 | CHEMBL538998 | null | 6.16 | 0 | http://www.openphacts.org/units/Nanomolar | 79,127 | = | 1 | 1 | = | IC50 | nM | 690 | CHEMBL612545 | null | Unchecked | null | null | IC50 | nM | UO_0000065 | 690.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1ccsc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1cccs1.Cl |
RDKit 2D
25 26 0 0 0 0 0 0 0 0999 V2000
6.3982 3.3910 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6078 5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6109 7.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 5.2461 0.0000 C 0 0 0 0... | InChI=1S/C19H23NO2S2.ClH/c1-14-8-12-24-18(14)16(17-7-4-11-23-17)6-3-10-20-9-2-5-15(13-20)19(21)22;/h4,6-8,11-12,15H,2-3,5,9-10,13H2,1H3,(H,21,22);1H/b16-6-;/t15-;/m1./s1 | XROYBEWJMMPOJM-FDSSRHITSA-N | 4.74 | 2 | C19H24ClNO2S2 | 397.99 | 4 | 1 | 24 | 361.53 | -1.11 | 0 | 40.54 | 0.81 | N | 6 | CHEMBL1189554 | CHEMBL538998 | CHEMBL1189554 | null | null | null | null | null | null | null | null | Brain | F | Functional | BAO_0000220 | subcellular format | null | Default value - Target unknown or has yet to be assigned | 0 | In vitro inhibition of [3H]GABA uptake in rat synaptosomes | CHEMBL1126711 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL612545 | CHEMBL3638188 | null | null | null | Unchecked | false | UNCHECKED | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | A series of different synthetic approaches to novel GABA uptake inhibitors are described, leading to examples which are derivatives of nipecotic acid and guvacine, substituted at nitrogen by 4,4-diaryl-3-butenyl or 2-(diphenylmethoxy)ethyl moieties. The in vitro value for inhibition of [3H]-GABA uptake in rat synaptoso... | Andersen KE, Braestrup C, Grønwald FC, Jørgensen AS, Nielsen EB, Sonnewald U, Sørensen PO, Suzdak PD, Knutsen LJ. | 10.1021/jm00064a005 | null | 1716 | 12 | J Med Chem | null | 8,510,100 | 1 | The synthesis of novel GABA uptake inhibitors. 1. Elucidation of the structure-activity studies leading to the choice of (R)-1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]-3-piperidinecarboxylic acid (tiagabine) as an anticonvulsant drug candidate. | 36 | 1,993 |
null | 51,911 | CHEMBL768652 | Inhibition of human platelet aggregation cAMP PDE in vitro | F | BAO_0000019 | assay format | CCC(CC)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl | null | CHEMBL1126868 | J Med Chem | 1,993 | CHEMBL1203063 | null | 8.9 | 0 | http://www.openphacts.org/units/Nanomolar | 208,521 | = | 1 | 1 | = | IC50 | nM | 1.25 | CHEMBL2094125 | Homo sapiens | Phosphodiesterase 3 | 9606 | null | IC50 | nM | UO_0000065 | 1.25 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCC(CC)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl |
RDKit 2D
34 36 0 0 0 0 0 0 0 0999 V2000
20.0891 -4.4207 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
17.3288 -9.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2904 -10.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9891 -9.6782 0.0000 C 0 0 0 0... | InChI=1S/C24H34N6O3.ClH/c1-3-17(4-2)16-29-9-11-30(12-10-29)24(32)25-8-5-13-33-19-6-7-20-18(14-19)15-21-22(26-20)28-23(31)27-21;/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,32)(H2,26,27,28,31);1H | RLHHUURWVYCZQE-UHFFFAOYSA-N | 3.3 | 1 | C24H35ClN6O3 | 491.04 | 6 | 3 | 33 | 454.58 | -1.22 | 0 | 106.61 | 0.43 | N | 9 | CHEMBL109911 | CHEMBL1203063 | CHEMBL109911 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | F | Functional | BAO_0000019 | assay format | null | Multiple direct protein targets may be assigned | 5 | Inhibition of human platelet aggregation cAMP PDE in vitro | CHEMBL1126868 | Direct protein target assigned | D | null | 1 | CHEMBL2094125 | null | null | null | Homo sapiens | Phosphodiesterase 3 | false | PROTEIN FAMILY | 9,606 | Q14432 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | PROTEIN | 379 | 2 | null | null | null | null | null | null | null | null | null | null | null | 1-(Cyclohexylmethyl)-4-[4-[(2,3-dihydro-2-oxo-1H-imidazo[4,5-b] quinolin-7-yl)oxy]-1-oxobutyl]piperazine (2) was previously identified as a potent, water-soluble inhibitor of human blood platelet cAMP phosphodiesterase and of induced aggregation in vitro that demonstrated effective antithrombotic activity in animal mod... | Meanwell NA, Hewawasam P, Thomas JA, Wright JJ, Russell JW, Gamberdella M, Goldenberg HJ, Seiler SM, Zavoico GB. | 10.1021/jm00074a005 | null | 3251 | 22 | J Med Chem | null | 8,230,115 | 1 | Inhibitors of blood platelet cAMP phosphodiesterase. 4. Structural variation of the side-chain terminus of water-soluble 1,3-dihydro-2H-imidazo[4,5-b]quinolin-2-one derivatives. | 36 | 1,993 |
null | 51,913 | CHEMBL763979 | Inhibition of human platelet aggregation induced by ADP after 3 min incubation with platelet rich plasma | F | BAO_0000218 | organism-based format | CCC(CC)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl | null | CHEMBL1126868 | J Med Chem | 1,993 | CHEMBL1203063 | null | 10.38 | 0 | http://www.openphacts.org/units/Nanomolar | 208,521 | = | 1 | 1 | = | IC50 | nM | 0.042 | CHEMBL372 | Homo sapiens | Homo sapiens | 9606 | null | IC50 | nM | UO_0000065 | 0.042 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCC(CC)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl |
RDKit 2D
34 36 0 0 0 0 0 0 0 0999 V2000
20.0891 -4.4207 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
17.3288 -9.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2904 -10.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9891 -9.6782 0.0000 C 0 0 0 0... | InChI=1S/C24H34N6O3.ClH/c1-3-17(4-2)16-29-9-11-30(12-10-29)24(32)25-8-5-13-33-19-6-7-20-18(14-19)15-21-22(26-20)28-23(31)27-21;/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,32)(H2,26,27,28,31);1H | RLHHUURWVYCZQE-UHFFFAOYSA-N | 3.3 | 1 | C24H35ClN6O3 | 491.04 | 6 | 3 | 33 | 454.58 | -1.22 | 0 | 106.61 | 0.43 | N | 9 | CHEMBL109911 | CHEMBL1203063 | CHEMBL109911 | null | null | null | null | Homo sapiens | null | null | 9,606 | Plasma | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Inhibition of human platelet aggregation induced by ADP after 3 min incubation with platelet rich plasma | CHEMBL1126868 | Non-molecular target assigned | N | null | 1 | CHEMBL372 | CHEMBL3559721 | null | null | Homo sapiens | Homo sapiens | false | ORGANISM | 9,606 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | 1-(Cyclohexylmethyl)-4-[4-[(2,3-dihydro-2-oxo-1H-imidazo[4,5-b] quinolin-7-yl)oxy]-1-oxobutyl]piperazine (2) was previously identified as a potent, water-soluble inhibitor of human blood platelet cAMP phosphodiesterase and of induced aggregation in vitro that demonstrated effective antithrombotic activity in animal mod... | Meanwell NA, Hewawasam P, Thomas JA, Wright JJ, Russell JW, Gamberdella M, Goldenberg HJ, Seiler SM, Zavoico GB. | 10.1021/jm00074a005 | null | 3251 | 22 | J Med Chem | null | 8,230,115 | 1 | Inhibitors of blood platelet cAMP phosphodiesterase. 4. Structural variation of the side-chain terminus of water-soluble 1,3-dihydro-2H-imidazo[4,5-b]quinolin-2-one derivatives. | 36 | 1,993 |
null | 51,915 | CHEMBL628495 | % metabolized in monkey S-9 after 2 hours (10 ug/ml) | A | BAO_0000019 | assay format | CCC(CC)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl | null | CHEMBL1126868 | J Med Chem | 1,993 | CHEMBL1203063 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 208,521 | = | 1 | 0 | = | Activity | % | 37.3 | CHEMBL612558 | null | ADMET | null | null | Activity | % | UO_0000187 | 37.3 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCC(CC)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl |
RDKit 2D
34 36 0 0 0 0 0 0 0 0999 V2000
20.0891 -4.4207 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
17.3288 -9.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2904 -10.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9891 -9.6782 0.0000 C 0 0 0 0... | InChI=1S/C24H34N6O3.ClH/c1-3-17(4-2)16-29-9-11-30(12-10-29)24(32)25-8-5-13-33-19-6-7-20-18(14-19)15-21-22(26-20)28-23(31)27-21;/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,32)(H2,26,27,28,31);1H | RLHHUURWVYCZQE-UHFFFAOYSA-N | 3.3 | 1 | C24H35ClN6O3 | 491.04 | 6 | 3 | 33 | 454.58 | -1.22 | 0 | 106.61 | 0.43 | N | 9 | CHEMBL109911 | CHEMBL1203063 | CHEMBL109911 | null | null | null | null | Simiiformes | null | null | 314,293 | null | A | ADME | BAO_0000019 | assay format | null | Default value - Target unknown or has yet to be assigned | 0 | % metabolized in monkey S-9 after 2 hours (10 ug/ml) | CHEMBL1126868 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL612558 | null | null | null | null | ADMET | false | ADMET | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | 1-(Cyclohexylmethyl)-4-[4-[(2,3-dihydro-2-oxo-1H-imidazo[4,5-b] quinolin-7-yl)oxy]-1-oxobutyl]piperazine (2) was previously identified as a potent, water-soluble inhibitor of human blood platelet cAMP phosphodiesterase and of induced aggregation in vitro that demonstrated effective antithrombotic activity in animal mod... | Meanwell NA, Hewawasam P, Thomas JA, Wright JJ, Russell JW, Gamberdella M, Goldenberg HJ, Seiler SM, Zavoico GB. | 10.1021/jm00074a005 | null | 3251 | 22 | J Med Chem | null | 8,230,115 | 1 | Inhibitors of blood platelet cAMP phosphodiesterase. 4. Structural variation of the side-chain terminus of water-soluble 1,3-dihydro-2H-imidazo[4,5-b]quinolin-2-one derivatives. | 36 | 1,993 |
null | 51,916 | CHEMBL638009 | half-life (t1/2 min) | A | BAO_0000019 | assay format | CCC(CC)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl | null | CHEMBL1126868 | J Med Chem | 1,993 | CHEMBL1203063 | null | null | 0 | http://qudt.org/vocab/unit#Hour | 208,521 | = | 1 | 1 | = | T1/2 | hr | 2.683 | CHEMBL612558 | null | ADMET | null | null | T1/2 | min | UO_0000032 | 161.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CCC(CC)CN1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(O)nc-4cc3c2)CC1.Cl |
RDKit 2D
34 36 0 0 0 0 0 0 0 0999 V2000
20.0891 -4.4207 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
17.3288 -9.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2904 -10.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9891 -9.6782 0.0000 C 0 0 0 0... | InChI=1S/C24H34N6O3.ClH/c1-3-17(4-2)16-29-9-11-30(12-10-29)24(32)25-8-5-13-33-19-6-7-20-18(14-19)15-21-22(26-20)28-23(31)27-21;/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,32)(H2,26,27,28,31);1H | RLHHUURWVYCZQE-UHFFFAOYSA-N | 3.3 | 1 | C24H35ClN6O3 | 491.04 | 6 | 3 | 33 | 454.58 | -1.22 | 0 | 106.61 | 0.43 | N | 9 | CHEMBL109911 | CHEMBL1203063 | CHEMBL109911 | null | null | null | null | null | null | null | null | null | A | ADME | BAO_0000019 | assay format | null | Default value - Target unknown or has yet to be assigned | 0 | half-life (t1/2 min) | CHEMBL1126868 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL612558 | null | null | null | null | ADMET | false | ADMET | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | 1-(Cyclohexylmethyl)-4-[4-[(2,3-dihydro-2-oxo-1H-imidazo[4,5-b] quinolin-7-yl)oxy]-1-oxobutyl]piperazine (2) was previously identified as a potent, water-soluble inhibitor of human blood platelet cAMP phosphodiesterase and of induced aggregation in vitro that demonstrated effective antithrombotic activity in animal mod... | Meanwell NA, Hewawasam P, Thomas JA, Wright JJ, Russell JW, Gamberdella M, Goldenberg HJ, Seiler SM, Zavoico GB. | 10.1021/jm00074a005 | null | 3251 | 22 | J Med Chem | null | 8,230,115 | 1 | Inhibitors of blood platelet cAMP phosphodiesterase. 4. Structural variation of the side-chain terminus of water-soluble 1,3-dihydro-2H-imidazo[4,5-b]quinolin-2-one derivatives. | 36 | 1,993 |
null | 51,918 | CHEMBL763979 | Inhibition of human platelet aggregation induced by ADP after 3 min incubation with platelet rich plasma | F | BAO_0000218 | organism-based format | Cl.O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCN(CCc2ccccc2)CC1 | null | CHEMBL1126868 | J Med Chem | 1,993 | CHEMBL1203028 | null | 9.89 | 0 | http://www.openphacts.org/units/Nanomolar | 208,540 | = | 1 | 1 | = | IC50 | nM | 0.13 | CHEMBL372 | Homo sapiens | Homo sapiens | 9606 | null | IC50 | nM | UO_0000065 | 0.13 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cl.O=S(=O)(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)C1CCN(CCc2ccccc2)CC1 |
RDKit 2D
36 39 0 0 0 0 0 0 0 0999 V2000
22.6882 1.6024 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0792 0.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8792 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0045 -1.1298 0.0000 N 0 0 0 0... | InChI=1S/C26H30N4O4S.ClH/c31-26-28-24-18-20-17-21(7-8-23(20)27-25(24)29-26)34-15-4-16-35(32,33)22-10-13-30(14-11-22)12-9-19-5-2-1-3-6-19;/h1-3,5-8,17-18,22H,4,9-16H2,(H2,27,28,29,31);1H | CQBXNJPAAXDGHM-UHFFFAOYSA-N | 3.66 | 2 | C26H31ClN4O4S | 531.08 | 7 | 2 | 35 | 494.62 | -1.02 | 0 | 108.41 | 0.34 | N | 9 | CHEMBL108553 | CHEMBL1203028 | CHEMBL108553 | null | null | null | null | Homo sapiens | null | null | 9,606 | Plasma | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Inhibition of human platelet aggregation induced by ADP after 3 min incubation with platelet rich plasma | CHEMBL1126868 | Non-molecular target assigned | N | null | 1 | CHEMBL372 | CHEMBL3559721 | null | null | Homo sapiens | Homo sapiens | false | ORGANISM | 9,606 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | 1-(Cyclohexylmethyl)-4-[4-[(2,3-dihydro-2-oxo-1H-imidazo[4,5-b] quinolin-7-yl)oxy]-1-oxobutyl]piperazine (2) was previously identified as a potent, water-soluble inhibitor of human blood platelet cAMP phosphodiesterase and of induced aggregation in vitro that demonstrated effective antithrombotic activity in animal mod... | Meanwell NA, Hewawasam P, Thomas JA, Wright JJ, Russell JW, Gamberdella M, Goldenberg HJ, Seiler SM, Zavoico GB. | 10.1021/jm00074a005 | null | 3251 | 22 | J Med Chem | null | 8,230,115 | 1 | Inhibitors of blood platelet cAMP phosphodiesterase. 4. Structural variation of the side-chain terminus of water-soluble 1,3-dihydro-2H-imidazo[4,5-b]quinolin-2-one derivatives. | 36 | 1,993 |
null | 31,864 | CHEMBL872937 | In vivo inhibitory activity against human Heparanase | B | BAO_0000218 | organism-based format | Cc1ccc2oc(-c3cccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1 | null | CHEMBL1146658 | Bioorg Med Chem Lett | 2,004 | CHEMBL324340 | null | 5.6 | 0 | http://www.openphacts.org/units/Nanomolar | 208,970 | = | 1 | 1 | = | IC50 | nM | 2,500 | CHEMBL3921 | Homo sapiens | Heparanase | 9606 | null | IC50 | uM | UO_0000065 | 2.5 | 14.06 | 0.26 | 1.30 | 5.56 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1ccc2oc(-c3cccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1 |
RDKit 2D
30 34 0 0 0 0 0 0 0 0999 V2000
5.9311 2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6456 2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3601 2.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9311 1.3684 0.0000 C 0 0 0 0... | InChI=1S/C23H14N2O5/c1-12-5-8-19-18(9-12)24-20(30-19)13-3-2-4-15(10-13)25-21(26)16-7-6-14(23(28)29)11-17(16)22(25)27/h2-11H,1H3,(H,28,29) | SUKVIELCKKEBOJ-UHFFFAOYSA-N | 4.3 | 4 | C23H14N2O5 | 398.37 | 5 | 1 | 30 | 398.37 | -1.35 | 0 | 100.71 | 0.52 | N | 3 | CHEMBL324340 | CHEMBL324340 | CHEMBL324340 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000218 | organism-based format | null | Homologous single protein target assigned | 8 | In vivo inhibitory activity against human Heparanase | CHEMBL1146658 | Homologous protein target assigned | H | null | 1 | CHEMBL3921 | null | null | null | Homo sapiens | Heparanase | false | SINGLE PROTEIN | 9,606 | Q9Y251 | Heparanase | PROTEIN | 2,242 | 1 | null | null | null | null | null | null | null | null | null | null | null | A novel class of 2,3-dihydro-1,3-dioxo-1H-isoindole-5-carboxylic acids are described as inhibitors of the endo-beta-glucuronidase heparanase. Several of the compounds, for example, 2-[4-propylamino-5-[5-(4-chloro)phenyl-benzoxazol-2-yl]phenyl]-2,3-dihydro-1,3-dioxo-1H-isoindole-5-carboxylic acid (9c), display potent he... | Courtney SM, Hay PA, Buck RT, Colville CS, Porter DW, Scopes DI, Pollard FC, Page MJ, Bennett JM, Hircock ML, McKenzie EA, Stubberfield CR, Turner PR. | 10.1016/j.bmcl.2004.03.086 | null | 3269 | 12 | Bioorg Med Chem Lett | null | 15,149,688 | 1 | 2,3-Dihydro-1,3-dioxo-1H-isoindole-5-carboxylic acid derivatives: a novel class of small molecule heparanase inhibitors. | 14 | 2,004 |
null | 31,866 | CHEMBL872937 | In vivo inhibitory activity against human Heparanase | B | BAO_0000218 | organism-based format | COc1ccccc1-c1ccc2oc(-c3ccc(OC)c(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1 | null | CHEMBL1146658 | Bioorg Med Chem Lett | 2,004 | CHEMBL109600 | null | 5.05 | 0 | http://www.openphacts.org/units/Nanomolar | 208,987 | = | 1 | 1 | = | IC50 | nM | 9,000 | CHEMBL3921 | Homo sapiens | Heparanase | 9606 | null | IC50 | uM | UO_0000065 | 9.0 | 9.69 | 0.18 | -0.63 | 4.23 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | COc1ccccc1-c1ccc2oc(-c3ccc(OC)c(N4C(=O)c5ccc(C(=O)O)cc5C4=O)c3)nc2c1 |
RDKit 2D
39 44 0 0 0 0 0 0 0 0999 V2000
-3.6663 -3.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9518 -3.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 -3.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6663 -2.2951 0.0000 C 0 0 0 0... | InChI=1S/C30H20N2O7/c1-37-24-6-4-3-5-19(24)16-8-11-25-22(14-16)31-27(39-25)17-9-12-26(38-2)23(15-17)32-28(33)20-10-7-18(30(35)36)13-21(20)29(32)34/h3-15H,1-2H3,(H,35,36) | ZFJHZUAZBGPPQK-UHFFFAOYSA-N | 5.68 | 5 | C30H20N2O7 | 520.50 | 7 | 1 | 39 | 520.5 | -0.87 | 2 | 119.17 | 0.28 | N | 6 | CHEMBL109600 | CHEMBL109600 | CHEMBL109600 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000218 | organism-based format | null | Homologous single protein target assigned | 8 | In vivo inhibitory activity against human Heparanase | CHEMBL1146658 | Homologous protein target assigned | H | null | 1 | CHEMBL3921 | null | null | null | Homo sapiens | Heparanase | false | SINGLE PROTEIN | 9,606 | Q9Y251 | Heparanase | PROTEIN | 2,242 | 1 | null | null | null | null | null | null | null | null | null | null | null | A novel class of 2,3-dihydro-1,3-dioxo-1H-isoindole-5-carboxylic acids are described as inhibitors of the endo-beta-glucuronidase heparanase. Several of the compounds, for example, 2-[4-propylamino-5-[5-(4-chloro)phenyl-benzoxazol-2-yl]phenyl]-2,3-dihydro-1,3-dioxo-1H-isoindole-5-carboxylic acid (9c), display potent he... | Courtney SM, Hay PA, Buck RT, Colville CS, Porter DW, Scopes DI, Pollard FC, Page MJ, Bennett JM, Hircock ML, McKenzie EA, Stubberfield CR, Turner PR. | 10.1016/j.bmcl.2004.03.086 | null | 3269 | 12 | Bioorg Med Chem Lett | null | 15,149,688 | 1 | 2,3-Dihydro-1,3-dioxo-1H-isoindole-5-carboxylic acid derivatives: a novel class of small molecule heparanase inhibitors. | 14 | 2,004 |
null | 31,868 | CHEMBL760688 | Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation. | B | BAO_0000357 | single protein format | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ccc2s1 | null | CHEMBL1148425 | Bioorg Med Chem Lett | 2,004 | CHEMBL357278 | null | 5.4 | 0 | http://www.openphacts.org/units/Nanomolar | 297,547 | = | 1 | 1 | = | IC50 | nM | 4,000 | CHEMBL4632 | Rattus norvegicus | Peroxisomal acyl-coenzyme A oxidase 1 | 10116 | null | IC50 | uM | UO_0000065 | 4.0 | 9.94 | 0.20 | 1.13 | 6.93 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ccc2s1 |
RDKit 2D
36 39 0 0 1 0 0 0 0 0999 V2000
-2.8458 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -2.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8500 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -0.7375 0.0000 S 0 0 0 0... | InChI=1S/C24H26ClF3N4O3S/c1-15-29-21-11-18(3-5-22(21)36-15)35-14-17(33)12-31-6-8-32(9-7-31)13-23(34)30-16-2-4-20(25)19(10-16)24(26,27)28/h2-5,10-11,17,33H,6-9,12-14H2,1H3,(H,30,34)/t17-/m1/s1 | LFSFDIDSIQKNDC-QGZVFWFLSA-N | 4.27 | 3 | C24H26ClF3N4O3S | 543.01 | 7 | 2 | 36 | 543.01 | -2.20 | 1 | 77.93 | 0.44 | N | 8 | CHEMBL357278 | CHEMBL357278 | CHEMBL357278 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation. | CHEMBL1148425 | Homologous protein target assigned | H | null | 1 | CHEMBL4632 | null | null | null | Rattus norvegicus | Peroxisomal acyl-coenzyme A oxidase 1 | false | SINGLE PROTEIN | 10,116 | P07872 | Peroxisomal acyl-coenzyme A oxidase 1 | PROTEIN | 2,949 | 1 | null | null | null | null | null | null | null | null | null | null | null | New inhibitors of palmitoylCoA oxidation were synthesized based on a structurally novel lead, CVT-3501 (1). Investigation of structure-activity relationships was conducted with respect to potency of inhibition of cardiac mitochondrial palmitoylCoA oxidation and metabolic stability. Potent and metabolically stable analo... | Koltun DO, Marquart TA, Shenk KD, Elzein E, Li Y, Nguyen M, Kerwar S, Zeng D, Chu N, Soohoo D, Hao J, Maydanik VY, Lustig DA, Ng KJ, Fraser H, Zablocki JA. | 10.1016/j.bmcl.2003.09.093 | null | 549 | 2 | Bioorg Med Chem Lett | null | 14,698,201 | 1 | New fatty acid oxidation inhibitors with increased potency lacking adverse metabolic and electrophysiological properties. | 14 | 2,004 |
null | 31,869 | CHEMBL623452 | Metabolic stability (% remaining at 30 mins) in human S9. | A | BAO_0000019 | assay format | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ccc2s1 | null | CHEMBL1148425 | Bioorg Med Chem Lett | 2,004 | CHEMBL357278 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 297,547 | = | 1 | 0 | = | % remaining | % | 25 | CHEMBL612558 | null | ADMET | null | null | % remaining | % | UO_0000187 | 25.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ccc2s1 |
RDKit 2D
36 39 0 0 1 0 0 0 0 0999 V2000
-2.8458 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -2.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8500 -4.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -0.7375 0.0000 S 0 0 0 0... | InChI=1S/C24H26ClF3N4O3S/c1-15-29-21-11-18(3-5-22(21)36-15)35-14-17(33)12-31-6-8-32(9-7-31)13-23(34)30-16-2-4-20(25)19(10-16)24(26,27)28/h2-5,10-11,17,33H,6-9,12-14H2,1H3,(H,30,34)/t17-/m1/s1 | LFSFDIDSIQKNDC-QGZVFWFLSA-N | 4.27 | 3 | C24H26ClF3N4O3S | 543.01 | 7 | 2 | 36 | 543.01 | -2.20 | 1 | 77.93 | 0.44 | N | 8 | CHEMBL357278 | CHEMBL357278 | CHEMBL357278 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | A | ADME | BAO_0000019 | assay format | null | Default value - Target unknown or has yet to be assigned | 0 | Metabolic stability (% remaining at 30 mins) in human S9. | CHEMBL1148425 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL612558 | null | null | null | null | ADMET | false | ADMET | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | New inhibitors of palmitoylCoA oxidation were synthesized based on a structurally novel lead, CVT-3501 (1). Investigation of structure-activity relationships was conducted with respect to potency of inhibition of cardiac mitochondrial palmitoylCoA oxidation and metabolic stability. Potent and metabolically stable analo... | Koltun DO, Marquart TA, Shenk KD, Elzein E, Li Y, Nguyen M, Kerwar S, Zeng D, Chu N, Soohoo D, Hao J, Maydanik VY, Lustig DA, Ng KJ, Fraser H, Zablocki JA. | 10.1016/j.bmcl.2003.09.093 | null | 549 | 2 | Bioorg Med Chem Lett | null | 14,698,201 | 1 | New fatty acid oxidation inhibitors with increased potency lacking adverse metabolic and electrophysiological properties. | 14 | 2,004 |
null | 31,870 | CHEMBL760688 | Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation. | B | BAO_0000357 | single protein format | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCCc4ccccc4)CC3)ccc2s1 | null | CHEMBL1148425 | Bioorg Med Chem Lett | 2,004 | CHEMBL357119 | null | 4.77 | 0 | http://www.openphacts.org/units/Nanomolar | 297,563 | = | 1 | 1 | = | IC50 | nM | 17,000 | CHEMBL4632 | Rattus norvegicus | Peroxisomal acyl-coenzyme A oxidase 1 | 10116 | null | IC50 | uM | UO_0000065 | 17.0 | 10.18 | 0.20 | 2.45 | 6.12 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCCc4ccccc4)CC3)ccc2s1 |
RDKit 2D
33 36 0 0 1 0 0 0 0 0999 V2000
8.1292 -2.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -3.4500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.3417 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6167 -2.7792 0.0000 C 0 0 0 0... | InChI=1S/C25H32N4O3S/c1-19-27-23-15-22(7-8-24(23)33-19)32-18-21(30)16-28-11-13-29(14-12-28)17-25(31)26-10-9-20-5-3-2-4-6-20/h2-8,15,21,30H,9-14,16-18H2,1H3,(H,26,31)/t21-/m1/s1 | LCCPHXWRAPZDSN-OAQYLSRUSA-N | 2.32 | 3 | C25H32N4O3S | 468.62 | 7 | 2 | 33 | 468.62 | -1.73 | 0 | 77.93 | 0.48 | N | 10 | CHEMBL357119 | CHEMBL357119 | CHEMBL357119 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation. | CHEMBL1148425 | Homologous protein target assigned | H | null | 1 | CHEMBL4632 | null | null | null | Rattus norvegicus | Peroxisomal acyl-coenzyme A oxidase 1 | false | SINGLE PROTEIN | 10,116 | P07872 | Peroxisomal acyl-coenzyme A oxidase 1 | PROTEIN | 2,949 | 1 | null | null | null | null | null | null | null | null | null | null | null | New inhibitors of palmitoylCoA oxidation were synthesized based on a structurally novel lead, CVT-3501 (1). Investigation of structure-activity relationships was conducted with respect to potency of inhibition of cardiac mitochondrial palmitoylCoA oxidation and metabolic stability. Potent and metabolically stable analo... | Koltun DO, Marquart TA, Shenk KD, Elzein E, Li Y, Nguyen M, Kerwar S, Zeng D, Chu N, Soohoo D, Hao J, Maydanik VY, Lustig DA, Ng KJ, Fraser H, Zablocki JA. | 10.1016/j.bmcl.2003.09.093 | null | 549 | 2 | Bioorg Med Chem Lett | null | 14,698,201 | 1 | New fatty acid oxidation inhibitors with increased potency lacking adverse metabolic and electrophysiological properties. | 14 | 2,004 |
null | 31,871 | CHEMBL623452 | Metabolic stability (% remaining at 30 mins) in human S9. | A | BAO_0000019 | assay format | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCCc4ccccc4)CC3)ccc2s1 | null | CHEMBL1148425 | Bioorg Med Chem Lett | 2,004 | CHEMBL357119 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 297,563 | = | 1 | 0 | = | % remaining | % | 27 | CHEMBL612558 | null | ADMET | null | null | % remaining | % | UO_0000187 | 27.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCCc4ccccc4)CC3)ccc2s1 |
RDKit 2D
33 36 0 0 1 0 0 0 0 0999 V2000
8.1292 -2.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -3.4500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.3417 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6167 -2.7792 0.0000 C 0 0 0 0... | InChI=1S/C25H32N4O3S/c1-19-27-23-15-22(7-8-24(23)33-19)32-18-21(30)16-28-11-13-29(14-12-28)17-25(31)26-10-9-20-5-3-2-4-6-20/h2-8,15,21,30H,9-14,16-18H2,1H3,(H,26,31)/t21-/m1/s1 | LCCPHXWRAPZDSN-OAQYLSRUSA-N | 2.32 | 3 | C25H32N4O3S | 468.62 | 7 | 2 | 33 | 468.62 | -1.73 | 0 | 77.93 | 0.48 | N | 10 | CHEMBL357119 | CHEMBL357119 | CHEMBL357119 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | A | ADME | BAO_0000019 | assay format | null | Default value - Target unknown or has yet to be assigned | 0 | Metabolic stability (% remaining at 30 mins) in human S9. | CHEMBL1148425 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL612558 | null | null | null | null | ADMET | false | ADMET | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | New inhibitors of palmitoylCoA oxidation were synthesized based on a structurally novel lead, CVT-3501 (1). Investigation of structure-activity relationships was conducted with respect to potency of inhibition of cardiac mitochondrial palmitoylCoA oxidation and metabolic stability. Potent and metabolically stable analo... | Koltun DO, Marquart TA, Shenk KD, Elzein E, Li Y, Nguyen M, Kerwar S, Zeng D, Chu N, Soohoo D, Hao J, Maydanik VY, Lustig DA, Ng KJ, Fraser H, Zablocki JA. | 10.1016/j.bmcl.2003.09.093 | null | 549 | 2 | Bioorg Med Chem Lett | null | 14,698,201 | 1 | New fatty acid oxidation inhibitors with increased potency lacking adverse metabolic and electrophysiological properties. | 14 | 2,004 |
null | 31,872 | CHEMBL760688 | Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation. | B | BAO_0000357 | single protein format | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 | null | CHEMBL1148425 | Bioorg Med Chem Lett | 2,004 | CHEMBL152968 | null | 6.75 | 0 | http://www.openphacts.org/units/Nanomolar | 297,580 | = | 1 | 1 | = | IC50 | nM | 180 | CHEMBL4632 | Rattus norvegicus | Peroxisomal acyl-coenzyme A oxidase 1 | 10116 | null | IC50 | nM | UO_0000065 | 180.0 | 13.05 | 0.25 | 2.47 | 8.65 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 |
RDKit 2D
37 41 0 0 1 0 0 0 0 0999 V2000
8.7125 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7125 -2.7667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9250 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2000 -2.0917 0.0000 C 0 0 0 0... | InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(10-11-28(27)37-21)36-20-25(34)18-32-12-14-33(15-13-32)19-29(35)31-24-9-5-8-23(16-24)22-6-3-2-4-7-22/h2-11,16-17,25,34H,12-15,18-20H2,1H3,(H,31,35)/t25-/m1/s1 | SZRMSHBRXJWBFG-RUZDIDTESA-N | 4.27 | 4 | C29H32N4O3S | 516.67 | 7 | 2 | 37 | 516.67 | -1.85 | 1 | 77.93 | 0.35 | N | 9 | CHEMBL152968 | CHEMBL152968 | CHEMBL152968 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation. | CHEMBL1148425 | Homologous protein target assigned | H | null | 1 | CHEMBL4632 | null | null | null | Rattus norvegicus | Peroxisomal acyl-coenzyme A oxidase 1 | false | SINGLE PROTEIN | 10,116 | P07872 | Peroxisomal acyl-coenzyme A oxidase 1 | PROTEIN | 2,949 | 1 | null | null | null | null | null | null | null | null | null | null | null | New inhibitors of palmitoylCoA oxidation were synthesized based on a structurally novel lead, CVT-3501 (1). Investigation of structure-activity relationships was conducted with respect to potency of inhibition of cardiac mitochondrial palmitoylCoA oxidation and metabolic stability. Potent and metabolically stable analo... | Koltun DO, Marquart TA, Shenk KD, Elzein E, Li Y, Nguyen M, Kerwar S, Zeng D, Chu N, Soohoo D, Hao J, Maydanik VY, Lustig DA, Ng KJ, Fraser H, Zablocki JA. | 10.1016/j.bmcl.2003.09.093 | null | 549 | 2 | Bioorg Med Chem Lett | null | 14,698,201 | 1 | New fatty acid oxidation inhibitors with increased potency lacking adverse metabolic and electrophysiological properties. | 14 | 2,004 |
null | 31,873 | CHEMBL623452 | Metabolic stability (% remaining at 30 mins) in human S9. | A | BAO_0000019 | assay format | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 | null | CHEMBL1148425 | Bioorg Med Chem Lett | 2,004 | CHEMBL152968 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 297,580 | = | 1 | 0 | = | % remaining | % | 58 | CHEMBL612558 | null | ADMET | null | null | % remaining | % | UO_0000187 | 58.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 |
RDKit 2D
37 41 0 0 1 0 0 0 0 0999 V2000
8.7125 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7125 -2.7667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9250 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2000 -2.0917 0.0000 C 0 0 0 0... | InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(10-11-28(27)37-21)36-20-25(34)18-32-12-14-33(15-13-32)19-29(35)31-24-9-5-8-23(16-24)22-6-3-2-4-7-22/h2-11,16-17,25,34H,12-15,18-20H2,1H3,(H,31,35)/t25-/m1/s1 | SZRMSHBRXJWBFG-RUZDIDTESA-N | 4.27 | 4 | C29H32N4O3S | 516.67 | 7 | 2 | 37 | 516.67 | -1.85 | 1 | 77.93 | 0.35 | N | 9 | CHEMBL152968 | CHEMBL152968 | CHEMBL152968 | null | null | null | null | Homo sapiens | null | null | 9,606 | null | A | ADME | BAO_0000019 | assay format | null | Default value - Target unknown or has yet to be assigned | 0 | Metabolic stability (% remaining at 30 mins) in human S9. | CHEMBL1148425 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL612558 | null | null | null | null | ADMET | false | ADMET | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | New inhibitors of palmitoylCoA oxidation were synthesized based on a structurally novel lead, CVT-3501 (1). Investigation of structure-activity relationships was conducted with respect to potency of inhibition of cardiac mitochondrial palmitoylCoA oxidation and metabolic stability. Potent and metabolically stable analo... | Koltun DO, Marquart TA, Shenk KD, Elzein E, Li Y, Nguyen M, Kerwar S, Zeng D, Chu N, Soohoo D, Hao J, Maydanik VY, Lustig DA, Ng KJ, Fraser H, Zablocki JA. | 10.1016/j.bmcl.2003.09.093 | null | 549 | 2 | Bioorg Med Chem Lett | null | 14,698,201 | 1 | New fatty acid oxidation inhibitors with increased potency lacking adverse metabolic and electrophysiological properties. | 14 | 2,004 |
null | 31,874 | CHEMBL666153 | Inhibition of cytochrome P450 1A2 of isolated guinea pig heart | A | BAO_0000357 | single protein format | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 | null | CHEMBL1148425 | Bioorg Med Chem Lett | 2,004 | CHEMBL152968 | null | 5.22 | 0 | http://www.openphacts.org/units/Nanomolar | 297,580 | = | 1 | 1 | = | IC50 | nM | 6,000 | CHEMBL3356 | Homo sapiens | Cytochrome P450 1A2 | 9606 | null | IC50 | uM | UO_0000065 | 6.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 |
RDKit 2D
37 41 0 0 1 0 0 0 0 0999 V2000
8.7125 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7125 -2.7667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9250 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2000 -2.0917 0.0000 C 0 0 0 0... | InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(10-11-28(27)37-21)36-20-25(34)18-32-12-14-33(15-13-32)19-29(35)31-24-9-5-8-23(16-24)22-6-3-2-4-7-22/h2-11,16-17,25,34H,12-15,18-20H2,1H3,(H,31,35)/t25-/m1/s1 | SZRMSHBRXJWBFG-RUZDIDTESA-N | 4.27 | 4 | C29H32N4O3S | 516.67 | 7 | 2 | 37 | 516.67 | -1.85 | 1 | 77.93 | 0.35 | N | 9 | CHEMBL152968 | CHEMBL152968 | CHEMBL152968 | null | null | null | null | Cavia porcellus | null | null | 10,141 | null | A | ADME | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibition of cytochrome P450 1A2 of isolated guinea pig heart | CHEMBL1148425 | Homologous protein target assigned | H | null | 1 | CHEMBL3356 | null | null | null | Homo sapiens | Cytochrome P450 1A2 | false | SINGLE PROTEIN | 9,606 | P05177 | Cytochrome P450 1A2 | PROTEIN | 1,678 | 1 | null | null | null | null | null | null | null | null | null | null | null | New inhibitors of palmitoylCoA oxidation were synthesized based on a structurally novel lead, CVT-3501 (1). Investigation of structure-activity relationships was conducted with respect to potency of inhibition of cardiac mitochondrial palmitoylCoA oxidation and metabolic stability. Potent and metabolically stable analo... | Koltun DO, Marquart TA, Shenk KD, Elzein E, Li Y, Nguyen M, Kerwar S, Zeng D, Chu N, Soohoo D, Hao J, Maydanik VY, Lustig DA, Ng KJ, Fraser H, Zablocki JA. | 10.1016/j.bmcl.2003.09.093 | null | 549 | 2 | Bioorg Med Chem Lett | null | 14,698,201 | 1 | New fatty acid oxidation inhibitors with increased potency lacking adverse metabolic and electrophysiological properties. | 14 | 2,004 |
null | 31,875 | CHEMBL665756 | Inhibition of cytochrome P450 3A4 of isolated guinea pig heart | A | BAO_0000357 | single protein format | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 | null | CHEMBL1148425 | Bioorg Med Chem Lett | 2,004 | CHEMBL152968 | null | 4.43 | 0 | http://www.openphacts.org/units/Nanomolar | 297,580 | = | 1 | 1 | = | IC50 | nM | 37,000 | CHEMBL340 | Homo sapiens | Cytochrome P450 3A4 | 9606 | null | IC50 | uM | UO_0000065 | 37.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 |
RDKit 2D
37 41 0 0 1 0 0 0 0 0999 V2000
8.7125 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7125 -2.7667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9250 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2000 -2.0917 0.0000 C 0 0 0 0... | InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(10-11-28(27)37-21)36-20-25(34)18-32-12-14-33(15-13-32)19-29(35)31-24-9-5-8-23(16-24)22-6-3-2-4-7-22/h2-11,16-17,25,34H,12-15,18-20H2,1H3,(H,31,35)/t25-/m1/s1 | SZRMSHBRXJWBFG-RUZDIDTESA-N | 4.27 | 4 | C29H32N4O3S | 516.67 | 7 | 2 | 37 | 516.67 | -1.85 | 1 | 77.93 | 0.35 | N | 9 | CHEMBL152968 | CHEMBL152968 | CHEMBL152968 | null | null | null | null | Cavia porcellus | null | null | 10,141 | null | A | ADME | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibition of cytochrome P450 3A4 of isolated guinea pig heart | CHEMBL1148425 | Homologous protein target assigned | H | null | 1 | CHEMBL340 | null | null | null | Homo sapiens | Cytochrome P450 3A4 | false | SINGLE PROTEIN | 9,606 | P08684 | Cytochrome P450 3A4 | PROTEIN | 151 | 1 | null | null | null | null | null | null | null | null | null | null | null | New inhibitors of palmitoylCoA oxidation were synthesized based on a structurally novel lead, CVT-3501 (1). Investigation of structure-activity relationships was conducted with respect to potency of inhibition of cardiac mitochondrial palmitoylCoA oxidation and metabolic stability. Potent and metabolically stable analo... | Koltun DO, Marquart TA, Shenk KD, Elzein E, Li Y, Nguyen M, Kerwar S, Zeng D, Chu N, Soohoo D, Hao J, Maydanik VY, Lustig DA, Ng KJ, Fraser H, Zablocki JA. | 10.1016/j.bmcl.2003.09.093 | null | 549 | 2 | Bioorg Med Chem Lett | null | 14,698,201 | 1 | New fatty acid oxidation inhibitors with increased potency lacking adverse metabolic and electrophysiological properties. | 14 | 2,004 |
null | 31,876 | CHEMBL660388 | Inhibition of cytochrome P450 2C9 of isolated guinea pig heart | A | BAO_0000357 | single protein format | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 | null | CHEMBL1148425 | Bioorg Med Chem Lett | 2,004 | CHEMBL152968 | null | 4.62 | 0 | http://www.openphacts.org/units/Nanomolar | 297,580 | = | 1 | 1 | = | IC50 | nM | 24,000 | CHEMBL3397 | Homo sapiens | Cytochrome P450 2C9 | 9606 | null | IC50 | uM | UO_0000065 | 24.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 |
RDKit 2D
37 41 0 0 1 0 0 0 0 0999 V2000
8.7125 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7125 -2.7667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9250 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2000 -2.0917 0.0000 C 0 0 0 0... | InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(10-11-28(27)37-21)36-20-25(34)18-32-12-14-33(15-13-32)19-29(35)31-24-9-5-8-23(16-24)22-6-3-2-4-7-22/h2-11,16-17,25,34H,12-15,18-20H2,1H3,(H,31,35)/t25-/m1/s1 | SZRMSHBRXJWBFG-RUZDIDTESA-N | 4.27 | 4 | C29H32N4O3S | 516.67 | 7 | 2 | 37 | 516.67 | -1.85 | 1 | 77.93 | 0.35 | N | 9 | CHEMBL152968 | CHEMBL152968 | CHEMBL152968 | null | null | null | null | Cavia porcellus | null | null | 10,141 | null | A | ADME | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibition of cytochrome P450 2C9 of isolated guinea pig heart | CHEMBL1148425 | Homologous protein target assigned | H | null | 1 | CHEMBL3397 | null | null | null | Homo sapiens | Cytochrome P450 2C9 | false | SINGLE PROTEIN | 9,606 | P11712 | Cytochrome P450 2C9 | PROTEIN | 1,718 | 1 | null | null | null | null | null | null | null | null | null | null | null | New inhibitors of palmitoylCoA oxidation were synthesized based on a structurally novel lead, CVT-3501 (1). Investigation of structure-activity relationships was conducted with respect to potency of inhibition of cardiac mitochondrial palmitoylCoA oxidation and metabolic stability. Potent and metabolically stable analo... | Koltun DO, Marquart TA, Shenk KD, Elzein E, Li Y, Nguyen M, Kerwar S, Zeng D, Chu N, Soohoo D, Hao J, Maydanik VY, Lustig DA, Ng KJ, Fraser H, Zablocki JA. | 10.1016/j.bmcl.2003.09.093 | null | 549 | 2 | Bioorg Med Chem Lett | null | 14,698,201 | 1 | New fatty acid oxidation inhibitors with increased potency lacking adverse metabolic and electrophysiological properties. | 14 | 2,004 |
null | 31,877 | CHEMBL684289 | Electrophysiological effect on isolated guinea pig heart as change in S-H interval at 3 uM | F | BAO_0000218 | organism-based format | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 | null | CHEMBL1148425 | Bioorg Med Chem Lett | 2,004 | CHEMBL152968 | null | null | 0 | http://qudt.org/vocab/unit#MilliSecond | 297,580 | = | 1 | 0 | = | Delta S-H | ms | 3 | CHEMBL369 | Cavia porcellus | Cavia porcellus | 10141 | null | Delta S-H | ms | UO_0000028 | 3.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 |
RDKit 2D
37 41 0 0 1 0 0 0 0 0999 V2000
8.7125 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7125 -2.7667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9250 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2000 -2.0917 0.0000 C 0 0 0 0... | InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(10-11-28(27)37-21)36-20-25(34)18-32-12-14-33(15-13-32)19-29(35)31-24-9-5-8-23(16-24)22-6-3-2-4-7-22/h2-11,16-17,25,34H,12-15,18-20H2,1H3,(H,31,35)/t25-/m1/s1 | SZRMSHBRXJWBFG-RUZDIDTESA-N | 4.27 | 4 | C29H32N4O3S | 516.67 | 7 | 2 | 37 | 516.67 | -1.85 | 1 | 77.93 | 0.35 | N | 9 | CHEMBL152968 | CHEMBL152968 | CHEMBL152968 | null | null | null | null | Cavia porcellus | null | null | 10,141 | Heart | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Electrophysiological effect on isolated guinea pig heart as change in S-H interval at 3 uM | CHEMBL1148425 | Non-molecular target assigned | N | null | 1 | CHEMBL369 | CHEMBL3638187 | null | null | Cavia porcellus | Cavia porcellus | false | ORGANISM | 10,141 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | New inhibitors of palmitoylCoA oxidation were synthesized based on a structurally novel lead, CVT-3501 (1). Investigation of structure-activity relationships was conducted with respect to potency of inhibition of cardiac mitochondrial palmitoylCoA oxidation and metabolic stability. Potent and metabolically stable analo... | Koltun DO, Marquart TA, Shenk KD, Elzein E, Li Y, Nguyen M, Kerwar S, Zeng D, Chu N, Soohoo D, Hao J, Maydanik VY, Lustig DA, Ng KJ, Fraser H, Zablocki JA. | 10.1016/j.bmcl.2003.09.093 | null | 549 | 2 | Bioorg Med Chem Lett | null | 14,698,201 | 1 | New fatty acid oxidation inhibitors with increased potency lacking adverse metabolic and electrophysiological properties. | 14 | 2,004 |
null | 31,878 | CHEMBL684287 | Electrophysiological effect on isolated guinea pig heart as change in H-V interval at 3 uM | F | BAO_0000218 | organism-based format | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 | null | CHEMBL1148425 | Bioorg Med Chem Lett | 2,004 | CHEMBL152968 | null | null | 0 | http://qudt.org/vocab/unit#MilliSecond | 297,580 | = | 1 | 0 | = | Delta H-V | ms | 0 | CHEMBL369 | Cavia porcellus | Cavia porcellus | 10141 | null | Delta H-V | ms | UO_0000028 | 0.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 |
RDKit 2D
37 41 0 0 1 0 0 0 0 0999 V2000
8.7125 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7125 -2.7667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9250 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2000 -2.0917 0.0000 C 0 0 0 0... | InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(10-11-28(27)37-21)36-20-25(34)18-32-12-14-33(15-13-32)19-29(35)31-24-9-5-8-23(16-24)22-6-3-2-4-7-22/h2-11,16-17,25,34H,12-15,18-20H2,1H3,(H,31,35)/t25-/m1/s1 | SZRMSHBRXJWBFG-RUZDIDTESA-N | 4.27 | 4 | C29H32N4O3S | 516.67 | 7 | 2 | 37 | 516.67 | -1.85 | 1 | 77.93 | 0.35 | N | 9 | CHEMBL152968 | CHEMBL152968 | CHEMBL152968 | null | null | null | null | Cavia porcellus | null | null | 10,141 | Heart | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Electrophysiological effect on isolated guinea pig heart as change in H-V interval at 3 uM | CHEMBL1148425 | Non-molecular target assigned | N | null | 1 | CHEMBL369 | CHEMBL3638187 | null | null | Cavia porcellus | Cavia porcellus | false | ORGANISM | 10,141 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | New inhibitors of palmitoylCoA oxidation were synthesized based on a structurally novel lead, CVT-3501 (1). Investigation of structure-activity relationships was conducted with respect to potency of inhibition of cardiac mitochondrial palmitoylCoA oxidation and metabolic stability. Potent and metabolically stable analo... | Koltun DO, Marquart TA, Shenk KD, Elzein E, Li Y, Nguyen M, Kerwar S, Zeng D, Chu N, Soohoo D, Hao J, Maydanik VY, Lustig DA, Ng KJ, Fraser H, Zablocki JA. | 10.1016/j.bmcl.2003.09.093 | null | 549 | 2 | Bioorg Med Chem Lett | null | 14,698,201 | 1 | New fatty acid oxidation inhibitors with increased potency lacking adverse metabolic and electrophysiological properties. | 14 | 2,004 |
null | 31,879 | CHEMBL684285 | Electrophysiological effect on isolated guinea pig heart as change in coronary perfusion pressure at 3 uM | F | BAO_0000218 | organism-based format | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 | null | CHEMBL1148425 | Bioorg Med Chem Lett | 2,004 | CHEMBL152968 | null | null | 0 | null | 297,580 | = | 1 | 0 | = | Delta CPP | mmHg | -4.3 | CHEMBL369 | Cavia porcellus | Cavia porcellus | 10141 | null | Delta CPP | mmHg | UO_0000272 | -4.3 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(-c5ccccc5)c4)CC3)ccc2s1 |
RDKit 2D
37 41 0 0 1 0 0 0 0 0999 V2000
8.7125 -1.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7125 -2.7667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9250 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2000 -2.0917 0.0000 C 0 0 0 0... | InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(10-11-28(27)37-21)36-20-25(34)18-32-12-14-33(15-13-32)19-29(35)31-24-9-5-8-23(16-24)22-6-3-2-4-7-22/h2-11,16-17,25,34H,12-15,18-20H2,1H3,(H,31,35)/t25-/m1/s1 | SZRMSHBRXJWBFG-RUZDIDTESA-N | 4.27 | 4 | C29H32N4O3S | 516.67 | 7 | 2 | 37 | 516.67 | -1.85 | 1 | 77.93 | 0.35 | N | 9 | CHEMBL152968 | CHEMBL152968 | CHEMBL152968 | null | null | null | null | Cavia porcellus | null | null | 10,141 | Heart | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Electrophysiological effect on isolated guinea pig heart as change in coronary perfusion pressure at 3 uM | CHEMBL1148425 | Non-molecular target assigned | N | null | 1 | CHEMBL369 | CHEMBL3638187 | null | null | Cavia porcellus | Cavia porcellus | false | ORGANISM | 10,141 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | New inhibitors of palmitoylCoA oxidation were synthesized based on a structurally novel lead, CVT-3501 (1). Investigation of structure-activity relationships was conducted with respect to potency of inhibition of cardiac mitochondrial palmitoylCoA oxidation and metabolic stability. Potent and metabolically stable analo... | Koltun DO, Marquart TA, Shenk KD, Elzein E, Li Y, Nguyen M, Kerwar S, Zeng D, Chu N, Soohoo D, Hao J, Maydanik VY, Lustig DA, Ng KJ, Fraser H, Zablocki JA. | 10.1016/j.bmcl.2003.09.093 | null | 549 | 2 | Bioorg Med Chem Lett | null | 14,698,201 | 1 | New fatty acid oxidation inhibitors with increased potency lacking adverse metabolic and electrophysiological properties. | 14 | 2,004 |
null | 31,884 | CHEMBL618375 | In vitro hydrolysis in human plasma | A | BAO_0000366 | cell-free format | Cc1cn(C2C=CC(COC(=O)CN3CCNCC3)O2)c(=O)[nH]c1=O | null | CHEMBL1138695 | Bioorg Med Chem Lett | 2,004 | CHEMBL174698 | null | null | 0 | http://qudt.org/vocab/unit#Hour | 350,589 | = | 1 | 1 | = | T1/2 | hr | 0.3333 | CHEMBL612558 | null | ADMET | null | null | T1/2 | min | UO_0000032 | 20.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1cn(C2C=CC(COC(=O)CN3CCNCC3)O2)c(=O)[nH]c1=O |
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
3.5042 -0.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 0.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7875 0.0250 0.0000 C 0 0 0 0... | InChI=1S/C16H22N4O5/c1-11-8-20(16(23)18-15(11)22)13-3-2-12(25-13)10-24-14(21)9-19-6-4-17-5-7-19/h2-3,8,12-13,17H,4-7,9-10H2,1H3,(H,18,22,23) | SJCVWWVLVUFLQQ-UHFFFAOYSA-N | -1.25 | 1 | C16H22N4O5 | 350.38 | 8 | 2 | 25 | 350.38 | -0.02 | 0 | 105.66 | 0.5 | N | 5 | CHEMBL174698 | CHEMBL174698 | CHEMBL174698 | null | null | null | null | Homo sapiens | null | null | 9,606 | Plasma | A | ADME | BAO_0000366 | cell-free format | null | Default value - Target unknown or has yet to be assigned | 0 | In vitro hydrolysis in human plasma | CHEMBL1138695 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL612558 | CHEMBL3559721 | null | null | null | ADMET | false | ADMET | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | A series of prodrugs of stavudine were synthesized in an effort to enhance spectrum of chemotherapeutic properties for the effective treatment of HIV/AIDS. The 5'-OH function of stavudine was esterified with ciprofloxacin, norfloxacin, isoniazide, pyrazinamide, piperazine and dimethylamine acetic acid. The anti-HIV-1 a... | Sriram D, Yogeeswari P, Srichakravarthy N, Bal TR. | 10.1016/j.bmcl.2004.01.007 | null | 1085 | 5 | Bioorg Med Chem Lett | null | 14,980,640 | 1 | Synthesis of stavudine amino acid ester prodrugs with broad-spectrum chemotherapeutic properties for the effective treatment of HIV/AIDS. | 14 | 2,004 |
null | 31,885 | CHEMBL824039 | Inhibition of ZipA FtsZ binding at 1 mM using an optical biosensor system | B | BAO_0000019 | assay format | NCCCn1c2c(c3ccccc31)C(=O)CN1CCCCC21 | null | CHEMBL1147622 | Bioorg Med Chem Lett | 2,004 | CHEMBL416206 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 49,353 | = | 1 | 1 | = | Inhibition | % | 47 | CHEMBL612545 | null | Unchecked | null | null | Inhibition | % | UO_0000187 | 47.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | NCCCn1c2c(c3ccccc31)C(=O)CN1CCCCC21 |
RDKit 2D
22 25 0 0 0 0 0 0 0 0999 V2000
1.5167 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 -0.8667 0.0000 C 0 0 0 0... | InChI=1S/C18H23N3O/c19-9-5-11-21-14-7-2-1-6-13(14)17-16(22)12-20-10-4-3-8-15(20)18(17)21/h1-2,6-7,15H,3-5,8-12,19H2 | NSSCUFMOMIKWCY-UHFFFAOYSA-N | 2.71 | 2 | C18H23N3O | 297.40 | 4 | 1 | 22 | 297.4 | -0.10 | 0 | 51.26 | 0.95 | N | 3 | CHEMBL416206 | CHEMBL416206 | CHEMBL416206 | null | null | null | null | Escherichia coli | null | null | 562 | null | B | Binding | BAO_0000019 | assay format | null | Default value - Target unknown or has yet to be assigned | 0 | Inhibition of ZipA FtsZ binding at 1 mM using an optical biosensor system | CHEMBL1147622 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL612545 | null | null | null | null | Unchecked | false | UNCHECKED | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The binding of FtsZ to ZipA is a potential target for antibacterial therapy. Based on a small molecule inhibitor of the ZipA-FtsZ interaction, a parallel synthesis of small molecules was initiated which targeted a key region of ZipA involved in FtsZ binding. The X-ray crystal structure of one of these molecules complex... | Jennings LD, Foreman KW, Rush TS, Tsao DH, Mosyak L, Li Y, Sukhdeo MN, Ding W, Dushin EG, Kenny CH, Moghazeh SL, Petersen PJ, Ruzin AV, Tuckman M, Sutherland AG. | 10.1016/j.bmcl.2004.01.028 | null | 1427 | 6 | Bioorg Med Chem Lett | null | 15,006,376 | 1 | Design and synthesis of indolo[2,3-a]quinolizin-7-one inhibitors of the ZipA-FtsZ interaction. | 14 | 2,004 |
null | 31,887 | CHEMBL824039 | Inhibition of ZipA FtsZ binding at 1 mM using an optical biosensor system | B | BAO_0000019 | assay format | O=C(NCCCn1c2c(c3ccccc31)C(=O)CN1CCCCC21)c1ccco1 | null | CHEMBL1147622 | Bioorg Med Chem Lett | 2,004 | CHEMBL33450 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 49,354 | = | 1 | 1 | = | Inhibition | % | 38 | CHEMBL612545 | null | Unchecked | null | null | Inhibition | % | UO_0000187 | 38.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O=C(NCCCn1c2c(c3ccccc31)C(=O)CN1CCCCC21)c1ccco1 |
RDKit 2D
29 33 0 0 0 0 0 0 0 0999 V2000
1.5167 -0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -1.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 -0.8667 0.0000 C 0 0 0 0... | InChI=1S/C23H25N3O3/c27-19-15-25-12-4-3-9-18(25)22-21(19)16-7-1-2-8-17(16)26(22)13-6-11-24-23(28)20-10-5-14-29-20/h1-2,5,7-8,10,14,18H,3-4,6,9,11-13,15H2,(H,24,28) | QCCCTOUYTJLRDK-UHFFFAOYSA-N | 3.78 | 3 | C23H25N3O3 | 391.47 | 5 | 1 | 29 | 391.47 | -0.84 | 0 | 67.48 | 0.67 | N | 5 | CHEMBL33450 | CHEMBL33450 | CHEMBL33450 | null | null | null | null | Escherichia coli | null | null | 562 | null | B | Binding | BAO_0000019 | assay format | null | Default value - Target unknown or has yet to be assigned | 0 | Inhibition of ZipA FtsZ binding at 1 mM using an optical biosensor system | CHEMBL1147622 | Default value - Target has yet to be curated | U | null | 1 | CHEMBL612545 | null | null | null | null | Unchecked | false | UNCHECKED | null | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The binding of FtsZ to ZipA is a potential target for antibacterial therapy. Based on a small molecule inhibitor of the ZipA-FtsZ interaction, a parallel synthesis of small molecules was initiated which targeted a key region of ZipA involved in FtsZ binding. The X-ray crystal structure of one of these molecules complex... | Jennings LD, Foreman KW, Rush TS, Tsao DH, Mosyak L, Li Y, Sukhdeo MN, Ding W, Dushin EG, Kenny CH, Moghazeh SL, Petersen PJ, Ruzin AV, Tuckman M, Sutherland AG. | 10.1016/j.bmcl.2004.01.028 | null | 1427 | 6 | Bioorg Med Chem Lett | null | 15,006,376 | 1 | Design and synthesis of indolo[2,3-a]quinolizin-7-one inhibitors of the ZipA-FtsZ interaction. | 14 | 2,004 |
null | 31,889 | CHEMBL873200 | Inhibitory activity against human carbonic anhydrase I (hCA I) by using esterase assay method | B | BAO_0000357 | single protein format | Nc1ccc(S(N)(=O)=O)cc1I | null | CHEMBL1146805 | Bioorg Med Chem Lett | 2,004 | CHEMBL268177 | null | 5.22 | 1 | http://www.openphacts.org/units/Nanomolar | 235,484 | = | 1 | 1 | = | Ki | nM | 6,000 | CHEMBL261 | Homo sapiens | Carbonic anhydrase 1 | 9606 | null | Ki | nM | UO_0000065 | 6000.0 | 17.52 | 0.59 | 4.70 | 6.06 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Nc1ccc(S(N)(=O)=O)cc1I |
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
9.5253 -3.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5241 -4.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2385 -4.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9544 -4.4238 0.0000 C 0 0 0 0... | InChI=1S/C6H7IN2O2S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H2,9,10,11) | HCODCRHNVCTCTR-UHFFFAOYSA-N | 0.52 | 1 | C6H7IN2O2S | 298.11 | 3 | 2 | 12 | 298.11 | -1.45 | 0 | 86.18 | 0.59 | N | 1 | CHEMBL268177 | CHEMBL268177 | CHEMBL268177 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against human carbonic anhydrase I (hCA I) by using esterase assay method | CHEMBL1146805 | Homologous protein target assigned | H | null | 1 | CHEMBL261 | null | null | null | Homo sapiens | Carbonic anhydrase 1 | false | SINGLE PROTEIN | 9,606 | P00915 | Carbonic anhydrase 1 | PROTEIN | 702 | 1 | null | null | null | null | null | null | null | null | null | null | null | The inhibition of the newly discovered cytosolic carbonic anhydrase isozyme XIII (CA XIII) has been investigated with a series of aromatic and heterocyclic sulfonamides, including some of the clinically used derivatives, such as acetazolamide, methazolamide, dichlorophenamide, dorzolamide, and valdecoxib. Inhibition da... | Lehtonen JM, Parkkila S, Vullo D, Casini A, Scozzafava A, Supuran CT. | 10.1016/j.bmcl.2004.04.106 | null | 3757 | 14 | Bioorg Med Chem Lett | null | 15,203,157 | 1 | Carbonic anhydrase inhibitors. Inhibition of cytosolic isozyme XIII with aromatic and heterocyclic sulfonamides: a novel target for the drug design. | 14 | 2,004 |
null | 31,890 | CHEMBL657848 | Inhibitory activity against human carbonic anhydrase II (hCA II) by using esterase assay method | B | BAO_0000357 | single protein format | Nc1ccc(S(N)(=O)=O)cc1I | null | CHEMBL1146805 | Bioorg Med Chem Lett | 2,004 | CHEMBL268177 | null | 7.16 | 1 | http://www.openphacts.org/units/Nanomolar | 235,484 | = | 1 | 1 | = | Ki | nM | 70 | CHEMBL205 | Homo sapiens | Carbonic anhydrase 2 | 9606 | null | Ki | nM | UO_0000065 | 70.0 | 24.00 | 0.81 | 6.63 | 8.30 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Nc1ccc(S(N)(=O)=O)cc1I |
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
9.5253 -3.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5241 -4.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2385 -4.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9544 -4.4238 0.0000 C 0 0 0 0... | InChI=1S/C6H7IN2O2S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H2,9,10,11) | HCODCRHNVCTCTR-UHFFFAOYSA-N | 0.52 | 1 | C6H7IN2O2S | 298.11 | 3 | 2 | 12 | 298.11 | -1.45 | 0 | 86.18 | 0.59 | N | 1 | CHEMBL268177 | CHEMBL268177 | CHEMBL268177 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against human carbonic anhydrase II (hCA II) by using esterase assay method | CHEMBL1146805 | Homologous protein target assigned | H | null | 1 | CHEMBL205 | null | null | null | Homo sapiens | Carbonic anhydrase 2 | false | SINGLE PROTEIN | 9,606 | P00918 | Carbonic anhydrase 2 | PROTEIN | 94 | 1 | null | null | null | null | null | null | null | null | null | null | null | The inhibition of the newly discovered cytosolic carbonic anhydrase isozyme XIII (CA XIII) has been investigated with a series of aromatic and heterocyclic sulfonamides, including some of the clinically used derivatives, such as acetazolamide, methazolamide, dichlorophenamide, dorzolamide, and valdecoxib. Inhibition da... | Lehtonen JM, Parkkila S, Vullo D, Casini A, Scozzafava A, Supuran CT. | 10.1016/j.bmcl.2004.04.106 | null | 3757 | 14 | Bioorg Med Chem Lett | null | 15,203,157 | 1 | Carbonic anhydrase inhibitors. Inhibition of cytosolic isozyme XIII with aromatic and heterocyclic sulfonamides: a novel target for the drug design. | 14 | 2,004 |
null | 31,891 | CHEMBL657970 | Inhibitory activity against human carbonic anhydrase IX (hCA IX) by using CO2 hydrase assay method | B | BAO_0000357 | single protein format | Nc1ccc(S(N)(=O)=O)cc1I | null | CHEMBL1146805 | Bioorg Med Chem Lett | 2,004 | CHEMBL268177 | null | 6.54 | 1 | http://www.openphacts.org/units/Nanomolar | 235,484 | = | 1 | 1 | = | Ki | nM | 285 | CHEMBL3594 | Homo sapiens | Carbonic anhydrase 9 | 9606 | null | Ki | nM | UO_0000065 | 285.0 | 21.96 | 0.74 | 6.03 | 7.59 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Nc1ccc(S(N)(=O)=O)cc1I |
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
9.5253 -3.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5241 -4.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2385 -4.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9544 -4.4238 0.0000 C 0 0 0 0... | InChI=1S/C6H7IN2O2S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H2,9,10,11) | HCODCRHNVCTCTR-UHFFFAOYSA-N | 0.52 | 1 | C6H7IN2O2S | 298.11 | 3 | 2 | 12 | 298.11 | -1.45 | 0 | 86.18 | 0.59 | N | 1 | CHEMBL268177 | CHEMBL268177 | CHEMBL268177 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against human carbonic anhydrase IX (hCA IX) by using CO2 hydrase assay method | CHEMBL1146805 | Homologous protein target assigned | H | null | 1 | CHEMBL3594 | null | null | null | Homo sapiens | Carbonic anhydrase 9 | false | SINGLE PROTEIN | 9,606 | Q16790 | Carbonic anhydrase 9 | PROTEIN | 1,913 | 1 | null | null | null | null | null | null | null | null | null | null | null | The inhibition of the newly discovered cytosolic carbonic anhydrase isozyme XIII (CA XIII) has been investigated with a series of aromatic and heterocyclic sulfonamides, including some of the clinically used derivatives, such as acetazolamide, methazolamide, dichlorophenamide, dorzolamide, and valdecoxib. Inhibition da... | Lehtonen JM, Parkkila S, Vullo D, Casini A, Scozzafava A, Supuran CT. | 10.1016/j.bmcl.2004.04.106 | null | 3757 | 14 | Bioorg Med Chem Lett | null | 15,203,157 | 1 | Carbonic anhydrase inhibitors. Inhibition of cytosolic isozyme XIII with aromatic and heterocyclic sulfonamides: a novel target for the drug design. | 14 | 2,004 |
null | 31,892 | CHEMBL657976 | Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method | B | BAO_0000357 | single protein format | Nc1ccc(S(N)(=O)=O)cc1I | null | CHEMBL1146805 | Bioorg Med Chem Lett | 2,004 | CHEMBL268177 | null | 7.3 | 0 | http://www.openphacts.org/units/Nanomolar | 235,484 | = | 1 | 1 | = | Ki | nM | 50 | CHEMBL2186 | Mus musculus | Carbonic anhydrase 13 | 10090 | null | Ki | nM | UO_0000065 | 50.0 | 24.49 | 0.83 | 6.78 | 8.47 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Nc1ccc(S(N)(=O)=O)cc1I |
RDKit 2D
12 12 0 0 0 0 0 0 0 0999 V2000
9.5253 -3.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5241 -4.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2385 -4.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9544 -4.4238 0.0000 C 0 0 0 0... | InChI=1S/C6H7IN2O2S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H2,9,10,11) | HCODCRHNVCTCTR-UHFFFAOYSA-N | 0.52 | 1 | C6H7IN2O2S | 298.11 | 3 | 2 | 12 | 298.11 | -1.45 | 0 | 86.18 | 0.59 | N | 1 | CHEMBL268177 | CHEMBL268177 | CHEMBL268177 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method | CHEMBL1146805 | Homologous protein target assigned | H | null | 1 | CHEMBL2186 | null | null | null | Mus musculus | Carbonic anhydrase 13 | false | SINGLE PROTEIN | 10,090 | Q9D6N1 | Carbonic anhydrase 13 | PROTEIN | 527 | 1 | null | null | null | null | null | null | null | null | null | null | null | The inhibition of the newly discovered cytosolic carbonic anhydrase isozyme XIII (CA XIII) has been investigated with a series of aromatic and heterocyclic sulfonamides, including some of the clinically used derivatives, such as acetazolamide, methazolamide, dichlorophenamide, dorzolamide, and valdecoxib. Inhibition da... | Lehtonen JM, Parkkila S, Vullo D, Casini A, Scozzafava A, Supuran CT. | 10.1016/j.bmcl.2004.04.106 | null | 3757 | 14 | Bioorg Med Chem Lett | null | 15,203,157 | 1 | Carbonic anhydrase inhibitors. Inhibition of cytosolic isozyme XIII with aromatic and heterocyclic sulfonamides: a novel target for the drug design. | 14 | 2,004 |
null | 31,893 | CHEMBL873200 | Inhibitory activity against human carbonic anhydrase I (hCA I) by using esterase assay method | B | BAO_0000357 | single protein format | Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 | null | CHEMBL1146805 | Bioorg Med Chem Lett | 2,004 | CHEMBL268439 | null | 8.22 | 1 | http://www.openphacts.org/units/Nanomolar | 235,480 | = | 1 | 1 | = | Ki | nM | 6 | CHEMBL261 | Homo sapiens | Carbonic anhydrase 1 | 9606 | null | Ki | nM | UO_0000065 | 6.0 | 24.51 | 0.56 | 8.65 | 5.20 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 |
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
2.6520 -2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 -2.9152 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9853 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 -1.6484 0.0000 N 0 0 0 0... | InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15) | BDLSLORLEPSOGW-UHFFFAOYSA-N | -0.43 | 2 | C8H9N5O4S3 | 335.39 | 8 | 3 | 20 | 335.39 | -1.95 | 0 | 158.13 | 0.64 | N | 4 | CHEMBL268439 | CHEMBL268439 | CHEMBL268439 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against human carbonic anhydrase I (hCA I) by using esterase assay method | CHEMBL1146805 | Homologous protein target assigned | H | null | 1 | CHEMBL261 | null | null | null | Homo sapiens | Carbonic anhydrase 1 | false | SINGLE PROTEIN | 9,606 | P00915 | Carbonic anhydrase 1 | PROTEIN | 702 | 1 | null | null | null | null | null | null | null | null | null | null | null | The inhibition of the newly discovered cytosolic carbonic anhydrase isozyme XIII (CA XIII) has been investigated with a series of aromatic and heterocyclic sulfonamides, including some of the clinically used derivatives, such as acetazolamide, methazolamide, dichlorophenamide, dorzolamide, and valdecoxib. Inhibition da... | Lehtonen JM, Parkkila S, Vullo D, Casini A, Scozzafava A, Supuran CT. | 10.1016/j.bmcl.2004.04.106 | null | 3757 | 14 | Bioorg Med Chem Lett | null | 15,203,157 | 1 | Carbonic anhydrase inhibitors. Inhibition of cytosolic isozyme XIII with aromatic and heterocyclic sulfonamides: a novel target for the drug design. | 14 | 2,004 |
null | 31,894 | CHEMBL657848 | Inhibitory activity against human carbonic anhydrase II (hCA II) by using esterase assay method | B | BAO_0000357 | single protein format | Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 | null | CHEMBL1146805 | Bioorg Med Chem Lett | 2,004 | CHEMBL268439 | null | 8.7 | 1 | http://www.openphacts.org/units/Nanomolar | 235,480 | = | 1 | 1 | = | Ki | nM | 2 | CHEMBL205 | Homo sapiens | Carbonic anhydrase 2 | 9606 | null | Ki | nM | UO_0000065 | 2.0 | 25.94 | 0.59 | 9.13 | 5.50 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 |
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
2.6520 -2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 -2.9152 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9853 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 -1.6484 0.0000 N 0 0 0 0... | InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15) | BDLSLORLEPSOGW-UHFFFAOYSA-N | -0.43 | 2 | C8H9N5O4S3 | 335.39 | 8 | 3 | 20 | 335.39 | -1.95 | 0 | 158.13 | 0.64 | N | 4 | CHEMBL268439 | CHEMBL268439 | CHEMBL268439 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against human carbonic anhydrase II (hCA II) by using esterase assay method | CHEMBL1146805 | Homologous protein target assigned | H | null | 1 | CHEMBL205 | null | null | null | Homo sapiens | Carbonic anhydrase 2 | false | SINGLE PROTEIN | 9,606 | P00918 | Carbonic anhydrase 2 | PROTEIN | 94 | 1 | null | null | null | null | null | null | null | null | null | null | null | The inhibition of the newly discovered cytosolic carbonic anhydrase isozyme XIII (CA XIII) has been investigated with a series of aromatic and heterocyclic sulfonamides, including some of the clinically used derivatives, such as acetazolamide, methazolamide, dichlorophenamide, dorzolamide, and valdecoxib. Inhibition da... | Lehtonen JM, Parkkila S, Vullo D, Casini A, Scozzafava A, Supuran CT. | 10.1016/j.bmcl.2004.04.106 | null | 3757 | 14 | Bioorg Med Chem Lett | null | 15,203,157 | 1 | Carbonic anhydrase inhibitors. Inhibition of cytosolic isozyme XIII with aromatic and heterocyclic sulfonamides: a novel target for the drug design. | 14 | 2,004 |
null | 31,895 | CHEMBL657970 | Inhibitory activity against human carbonic anhydrase IX (hCA IX) by using CO2 hydrase assay method | B | BAO_0000357 | single protein format | Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 | null | CHEMBL1146805 | Bioorg Med Chem Lett | 2,004 | CHEMBL268439 | null | 7.42 | 1 | http://www.openphacts.org/units/Nanomolar | 235,480 | = | 1 | 1 | = | Ki | nM | 38 | CHEMBL3594 | Homo sapiens | Carbonic anhydrase 9 | 9606 | null | Ki | nM | UO_0000065 | 38.0 | 22.12 | 0.51 | 7.85 | 4.69 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 |
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
2.6520 -2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 -2.9152 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9853 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 -1.6484 0.0000 N 0 0 0 0... | InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15) | BDLSLORLEPSOGW-UHFFFAOYSA-N | -0.43 | 2 | C8H9N5O4S3 | 335.39 | 8 | 3 | 20 | 335.39 | -1.95 | 0 | 158.13 | 0.64 | N | 4 | CHEMBL268439 | CHEMBL268439 | CHEMBL268439 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against human carbonic anhydrase IX (hCA IX) by using CO2 hydrase assay method | CHEMBL1146805 | Homologous protein target assigned | H | null | 1 | CHEMBL3594 | null | null | null | Homo sapiens | Carbonic anhydrase 9 | false | SINGLE PROTEIN | 9,606 | Q16790 | Carbonic anhydrase 9 | PROTEIN | 1,913 | 1 | null | null | null | null | null | null | null | null | null | null | null | The inhibition of the newly discovered cytosolic carbonic anhydrase isozyme XIII (CA XIII) has been investigated with a series of aromatic and heterocyclic sulfonamides, including some of the clinically used derivatives, such as acetazolamide, methazolamide, dichlorophenamide, dorzolamide, and valdecoxib. Inhibition da... | Lehtonen JM, Parkkila S, Vullo D, Casini A, Scozzafava A, Supuran CT. | 10.1016/j.bmcl.2004.04.106 | null | 3757 | 14 | Bioorg Med Chem Lett | null | 15,203,157 | 1 | Carbonic anhydrase inhibitors. Inhibition of cytosolic isozyme XIII with aromatic and heterocyclic sulfonamides: a novel target for the drug design. | 14 | 2,004 |
null | 31,896 | CHEMBL657976 | Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method | B | BAO_0000357 | single protein format | Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 | null | CHEMBL1146805 | Bioorg Med Chem Lett | 2,004 | CHEMBL268439 | null | 8.7 | 0 | http://www.openphacts.org/units/Nanomolar | 235,480 | = | 1 | 1 | = | Ki | nM | 2 | CHEMBL2186 | Mus musculus | Carbonic anhydrase 13 | 10090 | null | Ki | nM | UO_0000065 | 2.0 | 25.94 | 0.59 | 9.13 | 5.50 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1 |
RDKit 2D
20 21 0 0 0 0 0 0 0 0999 V2000
2.6520 -2.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3171 -2.9152 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9853 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 -1.6484 0.0000 N 0 0 0 0... | InChI=1S/C8H9N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,9H2,(H,11,13)(H2,10,14,15) | BDLSLORLEPSOGW-UHFFFAOYSA-N | -0.43 | 2 | C8H9N5O4S3 | 335.39 | 8 | 3 | 20 | 335.39 | -1.95 | 0 | 158.13 | 0.64 | N | 4 | CHEMBL268439 | CHEMBL268439 | CHEMBL268439 | null | null | null | null | null | null | null | null | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using CO2 hydrase assay method | CHEMBL1146805 | Homologous protein target assigned | H | null | 1 | CHEMBL2186 | null | null | null | Mus musculus | Carbonic anhydrase 13 | false | SINGLE PROTEIN | 10,090 | Q9D6N1 | Carbonic anhydrase 13 | PROTEIN | 527 | 1 | null | null | null | null | null | null | null | null | null | null | null | The inhibition of the newly discovered cytosolic carbonic anhydrase isozyme XIII (CA XIII) has been investigated with a series of aromatic and heterocyclic sulfonamides, including some of the clinically used derivatives, such as acetazolamide, methazolamide, dichlorophenamide, dorzolamide, and valdecoxib. Inhibition da... | Lehtonen JM, Parkkila S, Vullo D, Casini A, Scozzafava A, Supuran CT. | 10.1016/j.bmcl.2004.04.106 | null | 3757 | 14 | Bioorg Med Chem Lett | null | 15,203,157 | 1 | Carbonic anhydrase inhibitors. Inhibition of cytosolic isozyme XIII with aromatic and heterocyclic sulfonamides: a novel target for the drug design. | 14 | 2,004 |
null | 31,897 | CHEMBL640247 | Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 913+/-517 | B | BAO_0000019 | assay format | O[C@@H]1[C@@H](CSc2ncccn2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O | null | CHEMBL1137935 | Bioorg Med Chem Lett | 2,004 | CHEMBL608018 | null | null | 0 | http://www.openphacts.org/units/Nanomolar | 237,264 | = | 1 | 0 | = | Ki low | nM | 913 | CHEMBL2304404 | Cavia porcellus | Adenosine receptor A1 | 10141 | null | Ki low | nM | UO_0000065 | 913.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O[C@@H]1[C@@H](CSc2ncccn2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O |
RDKit 2D
30 34 0 0 0 0 0 0 0 0999 V2000
3.8417 -0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6292 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6375 0.7375 0.0000 C 0 0 0 0... | InChI=1S/C18H21N7O4S/c26-13-11(7-30-18-19-3-1-4-20-18)29-17(14(13)27)25-9-23-12-15(21-8-22-16(12)25)24-10-2-5-28-6-10/h1,3-4,8-11,13-14,17,26-27H,2,5-7H2,(H,21,22,24)/t10?,11-,13-,14-,17?/m1/s1 | NFGONGUAEYZABN-MQWPZHSDSA-N | 0.23 | 3 | C18H21N7O4S | 431.48 | 12 | 3 | 30 | 431.48 | 0.01 | 1 | 140.33 | 0.36 | N | 6 | CHEMBL608018 | CHEMBL608018 | CHEMBL608018 | null | null | null | null | Cavia porcellus | null | null | 10,141 | null | B | Binding | BAO_0000019 | assay format | null | Direct single protein target assigned | 9 | Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 913+/-517 | CHEMBL1137935 | Direct protein target assigned | D | null | 1 | CHEMBL2304404 | null | null | null | Cavia porcellus | Adenosine receptor A1 | false | SINGLE PROTEIN | 10,141 | P47745 | Adenosine receptor A1 | PROTEIN | 7,206 | 1 | null | null | null | null | null | null | null | null | null | null | null | Atrial fibrillation (AF) is the most commonly encountered sustained clinical arrhythmia with an estimated 2.3 million cases in the US (2001). A(1) adenosine receptor agonists can slow the electrical impulse propagation through the atrioventricular (AV) node (i.e., negative dromotropic effect) resulting in prolongation ... | Morrison CF, Elzein E, Jiang B, Ibrahim PN, Marquart T, Palle V, Shenk KD, Varkhedkar V, Maa T, Wu L, Wu Y, Zeng D, Fong I, Lustig D, Leung K, Zablocki JA. | 10.1016/j.bmcl.2004.04.096 | null | 3793 | 14 | Bioorg Med Chem Lett | null | 15,203,164 | 1 | Structure-affinity relationships of 5'-aromatic ethers and 5'-aromatic sulfides as partial A1 adenosine agonists, potential supraventricular anti-arrhythmic agents. | 14 | 2,004 |
null | 31,898 | CHEMBL677060 | Binding affinity against GTPgammaS receptor using [35S]GTP-gamma-S, radioligand in guinea pig. | F | BAO_0000019 | assay format | O[C@@H]1[C@@H](CSc2ncccn2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O | null | CHEMBL1137935 | Bioorg Med Chem Lett | 2,004 | CHEMBL608018 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 237,264 | = | 1 | 0 | = | CPA | % | 89 | CHEMBL2304404 | Cavia porcellus | Adenosine receptor A1 | 10141 | null | CPA | % | UO_0000187 | 89.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O[C@@H]1[C@@H](CSc2ncccn2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O |
RDKit 2D
30 34 0 0 0 0 0 0 0 0999 V2000
3.8417 -0.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8000 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6292 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6375 0.7375 0.0000 C 0 0 0 0... | InChI=1S/C18H21N7O4S/c26-13-11(7-30-18-19-3-1-4-20-18)29-17(14(13)27)25-9-23-12-15(21-8-22-16(12)25)24-10-2-5-28-6-10/h1,3-4,8-11,13-14,17,26-27H,2,5-7H2,(H,21,22,24)/t10?,11-,13-,14-,17?/m1/s1 | NFGONGUAEYZABN-MQWPZHSDSA-N | 0.23 | 3 | C18H21N7O4S | 431.48 | 12 | 3 | 30 | 431.48 | 0.01 | 1 | 140.33 | 0.36 | N | 6 | CHEMBL608018 | CHEMBL608018 | CHEMBL608018 | null | null | null | null | Cavia porcellus | null | null | 10,141 | null | F | Functional | BAO_0000019 | assay format | null | Direct single protein target assigned | 9 | Binding affinity against GTPgammaS receptor using [35S]GTP-gamma-S, radioligand in guinea pig. | CHEMBL1137935 | Direct protein target assigned | D | null | 1 | CHEMBL2304404 | null | null | null | Cavia porcellus | Adenosine receptor A1 | false | SINGLE PROTEIN | 10,141 | P47745 | Adenosine receptor A1 | PROTEIN | 7,206 | 1 | null | null | null | null | null | null | null | null | null | null | null | Atrial fibrillation (AF) is the most commonly encountered sustained clinical arrhythmia with an estimated 2.3 million cases in the US (2001). A(1) adenosine receptor agonists can slow the electrical impulse propagation through the atrioventricular (AV) node (i.e., negative dromotropic effect) resulting in prolongation ... | Morrison CF, Elzein E, Jiang B, Ibrahim PN, Marquart T, Palle V, Shenk KD, Varkhedkar V, Maa T, Wu L, Wu Y, Zeng D, Fong I, Lustig D, Leung K, Zablocki JA. | 10.1016/j.bmcl.2004.04.096 | null | 3793 | 14 | Bioorg Med Chem Lett | null | 15,203,164 | 1 | Structure-affinity relationships of 5'-aromatic ethers and 5'-aromatic sulfides as partial A1 adenosine agonists, potential supraventricular anti-arrhythmic agents. | 14 | 2,004 |
null | 31,899 | CHEMBL645219 | Binding affinity against adenosine A1 receptor using [3H]CCPA in guinea pig DDT membrane; 102+/-45 | B | BAO_0000019 | assay format | O[C@@H]1[C@@H](CSc2c(Cl)cccc2Cl)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O | null | CHEMBL1137935 | Bioorg Med Chem Lett | 2,004 | CHEMBL609538 | null | null | 0 | http://www.openphacts.org/units/Nanomolar | 237,241 | = | 1 | 0 | = | Ki high | nM | 102 | CHEMBL2304404 | Cavia porcellus | Adenosine receptor A1 | 10141 | null | Ki high | nM | UO_0000065 | 102.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O[C@@H]1[C@@H](CSc2c(Cl)cccc2Cl)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O |
RDKit 2D
32 36 0 0 0 0 0 0 0 0999 V2000
3.9000 -1.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6875 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6917 -0.2625 0.0000 C 0 0 0 0... | InChI=1S/C20H21Cl2N5O4S/c21-11-2-1-3-12(22)17(11)32-7-13-15(28)16(29)20(31-13)27-9-25-14-18(23-8-24-19(14)27)26-10-4-5-30-6-10/h1-3,8-10,13,15-16,20,28-29H,4-7H2,(H,23,24,26)/t10?,13-,15-,16-,20?/m1/s1 | SAWJMCIHYCLBTD-RWBQGSSBSA-N | 2.75 | 3 | C20H21Cl2N5O4S | 498.39 | 10 | 3 | 32 | 498.39 | 0.08 | 0 | 114.55 | 0.44 | N | 6 | CHEMBL609538 | CHEMBL609538 | CHEMBL609538 | null | null | null | null | Cavia porcellus | null | null | 10,141 | null | B | Binding | BAO_0000019 | assay format | null | Direct single protein target assigned | 9 | Binding affinity against adenosine A1 receptor using [3H]CCPA in guinea pig DDT membrane; 102+/-45 | CHEMBL1137935 | Direct protein target assigned | D | null | 1 | CHEMBL2304404 | null | null | null | Cavia porcellus | Adenosine receptor A1 | false | SINGLE PROTEIN | 10,141 | P47745 | Adenosine receptor A1 | PROTEIN | 7,206 | 1 | null | null | null | null | null | null | null | null | null | null | null | Atrial fibrillation (AF) is the most commonly encountered sustained clinical arrhythmia with an estimated 2.3 million cases in the US (2001). A(1) adenosine receptor agonists can slow the electrical impulse propagation through the atrioventricular (AV) node (i.e., negative dromotropic effect) resulting in prolongation ... | Morrison CF, Elzein E, Jiang B, Ibrahim PN, Marquart T, Palle V, Shenk KD, Varkhedkar V, Maa T, Wu L, Wu Y, Zeng D, Fong I, Lustig D, Leung K, Zablocki JA. | 10.1016/j.bmcl.2004.04.096 | null | 3793 | 14 | Bioorg Med Chem Lett | null | 15,203,164 | 1 | Structure-affinity relationships of 5'-aromatic ethers and 5'-aromatic sulfides as partial A1 adenosine agonists, potential supraventricular anti-arrhythmic agents. | 14 | 2,004 |
null | 31,900 | CHEMBL640243 | Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 614+/-78 | B | BAO_0000019 | assay format | O[C@@H]1[C@@H](CSc2c(Cl)cccc2Cl)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O | null | CHEMBL1137935 | Bioorg Med Chem Lett | 2,004 | CHEMBL609538 | null | null | 0 | http://www.openphacts.org/units/Nanomolar | 237,241 | = | 1 | 0 | = | Ki low | nM | 614 | CHEMBL2304404 | Cavia porcellus | Adenosine receptor A1 | 10141 | null | Ki low | nM | UO_0000065 | 614.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O[C@@H]1[C@@H](CSc2c(Cl)cccc2Cl)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O |
RDKit 2D
32 36 0 0 0 0 0 0 0 0999 V2000
3.9000 -1.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6875 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6917 -0.2625 0.0000 C 0 0 0 0... | InChI=1S/C20H21Cl2N5O4S/c21-11-2-1-3-12(22)17(11)32-7-13-15(28)16(29)20(31-13)27-9-25-14-18(23-8-24-19(14)27)26-10-4-5-30-6-10/h1-3,8-10,13,15-16,20,28-29H,4-7H2,(H,23,24,26)/t10?,13-,15-,16-,20?/m1/s1 | SAWJMCIHYCLBTD-RWBQGSSBSA-N | 2.75 | 3 | C20H21Cl2N5O4S | 498.39 | 10 | 3 | 32 | 498.39 | 0.08 | 0 | 114.55 | 0.44 | N | 6 | CHEMBL609538 | CHEMBL609538 | CHEMBL609538 | null | null | null | null | Cavia porcellus | null | null | 10,141 | null | B | Binding | BAO_0000019 | assay format | null | Direct single protein target assigned | 9 | Binding affinity against adenosine A1 receptor using [3H]CPX in guinea pig DDT membrane; 614+/-78 | CHEMBL1137935 | Direct protein target assigned | D | null | 1 | CHEMBL2304404 | null | null | null | Cavia porcellus | Adenosine receptor A1 | false | SINGLE PROTEIN | 10,141 | P47745 | Adenosine receptor A1 | PROTEIN | 7,206 | 1 | null | null | null | null | null | null | null | null | null | null | null | Atrial fibrillation (AF) is the most commonly encountered sustained clinical arrhythmia with an estimated 2.3 million cases in the US (2001). A(1) adenosine receptor agonists can slow the electrical impulse propagation through the atrioventricular (AV) node (i.e., negative dromotropic effect) resulting in prolongation ... | Morrison CF, Elzein E, Jiang B, Ibrahim PN, Marquart T, Palle V, Shenk KD, Varkhedkar V, Maa T, Wu L, Wu Y, Zeng D, Fong I, Lustig D, Leung K, Zablocki JA. | 10.1016/j.bmcl.2004.04.096 | null | 3793 | 14 | Bioorg Med Chem Lett | null | 15,203,164 | 1 | Structure-affinity relationships of 5'-aromatic ethers and 5'-aromatic sulfides as partial A1 adenosine agonists, potential supraventricular anti-arrhythmic agents. | 14 | 2,004 |
null | 31,901 | CHEMBL677060 | Binding affinity against GTPgammaS receptor using [35S]GTP-gamma-S, radioligand in guinea pig. | F | BAO_0000019 | assay format | O[C@@H]1[C@@H](CSc2c(Cl)cccc2Cl)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O | null | CHEMBL1137935 | Bioorg Med Chem Lett | 2,004 | CHEMBL609538 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 237,241 | = | 1 | 0 | = | CPA | % | 89 | CHEMBL2304404 | Cavia porcellus | Adenosine receptor A1 | 10141 | null | CPA | % | UO_0000187 | 89.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | O[C@@H]1[C@@H](CSc2c(Cl)cccc2Cl)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O |
RDKit 2D
32 36 0 0 0 0 0 0 0 0999 V2000
3.9000 -1.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6875 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6917 -0.2625 0.0000 C 0 0 0 0... | InChI=1S/C20H21Cl2N5O4S/c21-11-2-1-3-12(22)17(11)32-7-13-15(28)16(29)20(31-13)27-9-25-14-18(23-8-24-19(14)27)26-10-4-5-30-6-10/h1-3,8-10,13,15-16,20,28-29H,4-7H2,(H,23,24,26)/t10?,13-,15-,16-,20?/m1/s1 | SAWJMCIHYCLBTD-RWBQGSSBSA-N | 2.75 | 3 | C20H21Cl2N5O4S | 498.39 | 10 | 3 | 32 | 498.39 | 0.08 | 0 | 114.55 | 0.44 | N | 6 | CHEMBL609538 | CHEMBL609538 | CHEMBL609538 | null | null | null | null | Cavia porcellus | null | null | 10,141 | null | F | Functional | BAO_0000019 | assay format | null | Direct single protein target assigned | 9 | Binding affinity against GTPgammaS receptor using [35S]GTP-gamma-S, radioligand in guinea pig. | CHEMBL1137935 | Direct protein target assigned | D | null | 1 | CHEMBL2304404 | null | null | null | Cavia porcellus | Adenosine receptor A1 | false | SINGLE PROTEIN | 10,141 | P47745 | Adenosine receptor A1 | PROTEIN | 7,206 | 1 | null | null | null | null | null | null | null | null | null | null | null | Atrial fibrillation (AF) is the most commonly encountered sustained clinical arrhythmia with an estimated 2.3 million cases in the US (2001). A(1) adenosine receptor agonists can slow the electrical impulse propagation through the atrioventricular (AV) node (i.e., negative dromotropic effect) resulting in prolongation ... | Morrison CF, Elzein E, Jiang B, Ibrahim PN, Marquart T, Palle V, Shenk KD, Varkhedkar V, Maa T, Wu L, Wu Y, Zeng D, Fong I, Lustig D, Leung K, Zablocki JA. | 10.1016/j.bmcl.2004.04.096 | null | 3793 | 14 | Bioorg Med Chem Lett | null | 15,203,164 | 1 | Structure-affinity relationships of 5'-aromatic ethers and 5'-aromatic sulfides as partial A1 adenosine agonists, potential supraventricular anti-arrhythmic agents. | 14 | 2,004 |
null | 31,902 | CHEMBL761156 | In vitro antimalarial activity against Plasmodium falciparum FCR3 | F | BAO_0000218 | organism-based format | C[n+]1ccc2c([nH]c3ccccc32)c1-c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1 | null | CHEMBL1147489 | Bioorg Med Chem Lett | 2,004 | CHEMBL295054 | null | 4.89 | 0 | http://www.openphacts.org/units/Nanomolar | 76,153 | = | 1 | 1 | = | EC50 | nM | 13,000 | CHEMBL364 | Plasmodium falciparum | Plasmodium falciparum | 5833 | null | EC50 | M | UO_0000065 | 0.000013 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C[n+]1ccc2c([nH]c3ccccc32)c1-c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1 |
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
3.0167 -11.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 -11.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3542 -10.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 -10.2542 0.0000 C 0 0 0 0... | InChI=1S/C18H14N2.C7H8O3S/c1-20-12-11-15-14-9-5-6-10-16(14)19-17(15)18(20)13-7-3-2-4-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-12H,1H3;2-5H,1H3,(H,8,9,10) | WWZMFIPFHPIDTC-UHFFFAOYSA-N | 3.81 | 4 | C25H22N2O3S | 430.53 | 0 | 1 | 20 | 259.33 | 0.58 | 0 | 19.67 | 0.5 | N | 1 | CHEMBL1183400 | CHEMBL295054 | CHEMBL1183400 | null | null | null | null | Plasmodium falciparum | null | null | 5,833 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | In vitro antimalarial activity against Plasmodium falciparum FCR3 | CHEMBL1147489 | Non-molecular target assigned | N | null | 1 | CHEMBL364 | null | null | null | Plasmodium falciparum | Plasmodium falciparum | false | ORGANISM | 5,833 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | Several beta-carboline compounds including natural products and their corresponding salts were synthesized and evaluated for antimalarial activity and cytotoxicity levels. Quaternary carbolinium cations showed much higher potencies than neutral beta-carbolines and a good correlation was observed between pi-delocalized ... | Takasu K, Shimogama T, Saiin C, Kim HS, Wataya Y, Ihara M. | 10.1016/j.bmcl.2004.01.055 | null | 1689 | 7 | Bioorg Med Chem Lett | null | 15,026,051 | 1 | Pi-delocalized beta-carbolinium cations as potential antimalarials. | 14 | 2,004 |
null | 31,903 | CHEMBL676987 | In vitro growth inhibitory activity tested in mouse mammary tumor FM3A cells at >2.3E-5 M concentration | F | BAO_0000219 | cell-based format | C[n+]1ccc2c([nH]c3ccccc32)c1-c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1 | null | CHEMBL1147489 | Bioorg Med Chem Lett | 2,004 | CHEMBL295054 | null | null | 0 | http://www.openphacts.org/units/Molar | 76,153 | = | 1 | 0 | = | EC10 | M | 90 | CHEMBL614297 | Mus musculus | FM3A | 10090 | null | EC10 | M | UO_0000062 | 90.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | C[n+]1ccc2c([nH]c3ccccc32)c1-c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1 |
RDKit 2D
31 34 0 0 0 0 0 0 0 0999 V2000
3.0167 -11.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 -11.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3542 -10.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 -10.2542 0.0000 C 0 0 0 0... | InChI=1S/C18H14N2.C7H8O3S/c1-20-12-11-15-14-9-5-6-10-16(14)19-17(15)18(20)13-7-3-2-4-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-12H,1H3;2-5H,1H3,(H,8,9,10) | WWZMFIPFHPIDTC-UHFFFAOYSA-N | 3.81 | 4 | C25H22N2O3S | 430.53 | 0 | 1 | 20 | 259.33 | 0.58 | 0 | 19.67 | 0.5 | N | 1 | CHEMBL1183400 | CHEMBL295054 | CHEMBL1183400 | null | null | null | FM3A | Mus musculus | null | null | 10,090 | null | F | Functional | BAO_0000219 | cell-based format | CHEMBL3307585 | Target assigned is non-molecular | 1 | In vitro growth inhibitory activity tested in mouse mammary tumor FM3A cells at >2.3E-5 M concentration | CHEMBL1147489 | Non-molecular target assigned | N | null | 1 | CHEMBL614297 | null | null | null | Mus musculus | FM3A | false | CELL-LINE | 10,090 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | Several beta-carboline compounds including natural products and their corresponding salts were synthesized and evaluated for antimalarial activity and cytotoxicity levels. Quaternary carbolinium cations showed much higher potencies than neutral beta-carbolines and a good correlation was observed between pi-delocalized ... | Takasu K, Shimogama T, Saiin C, Kim HS, Wataya Y, Ihara M. | 10.1016/j.bmcl.2004.01.055 | null | 1689 | 7 | Bioorg Med Chem Lett | null | 15,026,051 | 1 | Pi-delocalized beta-carbolinium cations as potential antimalarials. | 14 | 2,004 |
null | 31,905 | CHEMBL789690 | Antiinflammatory activity in rats by using reverse passive Arthus reaction (RPAR) assay at dose level of 50 mg/Kg by peroral administration | F | BAO_0000218 | organism-based format | CC(C)Oc1ccc2c(c1)C(O)C(N)CCC2 | null | CHEMBL1122595 | J Med Chem | 1,984 | CHEMBL327375 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 166,102 | = | 1 | 0 | = | Inhibitory response | % | 77 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Inhibitory response | % | UO_0000187 | 77.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC(C)Oc1ccc2c(c1)C(O)C(N)CCC2 |
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-0.3000 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 -0.7542 0.0000 C 0 0 0 0... | InChI=1S/C14H21NO2/c1-9(2)17-11-7-6-10-4-3-5-13(15)14(16)12(10)8-11/h6-9,13-14,16H,3-5,15H2,1-2H3 | SIDIHZUNMAKELI-UHFFFAOYSA-N | 2.17 | 1 | C14H21NO2 | 235.33 | 3 | 2 | 17 | 235.33 | 0.07 | 0 | 55.48 | 0.77 | Y | 2 | CHEMBL327375 | CHEMBL327375 | CHEMBL327375 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Antiinflammatory activity in rats by using reverse passive Arthus reaction (RPAR) assay at dose level of 50 mg/Kg by peroral administration | CHEMBL1122595 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | null | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The antiinflammatory activity of a series of 6-amino-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ols and related derivatives was examined using the reverse passive Arthus reaction (RPAR). The antiinflammatory activity of these compounds was markedly influenced by the stereochemistry of the amino alcohol moiety. The threo ... | Wong SC, Sasso S, Jones H, Kaminski JJ. | 10.1021/jm00367a005 | null | 20 | 1 | J Med Chem | null | 6,606,708 | 1 | Stereochemical considerations and the antiinflammatory activity of 6-amino-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ols and related derivatives. | 27 | 1,984 |
null | 31,906 | CHEMBL792546 | The relative potency was evaluated by considering the potency of indomethacin as 1 | F | BAO_0000218 | organism-based format | CC(C)Oc1ccc2c(c1)C(O)C(N)CCC2 | null | CHEMBL1122595 | J Med Chem | 1,984 | CHEMBL327375 | null | null | 0 | null | 166,102 | = | 1 | 0 | = | Relative potency | null | 0.18 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Relative potency | null | null | 0.18 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | CC(C)Oc1ccc2c(c1)C(O)C(N)CCC2 |
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
-0.3000 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3000 -0.7542 0.0000 C 0 0 0 0... | InChI=1S/C14H21NO2/c1-9(2)17-11-7-6-10-4-3-5-13(15)14(16)12(10)8-11/h6-9,13-14,16H,3-5,15H2,1-2H3 | SIDIHZUNMAKELI-UHFFFAOYSA-N | 2.17 | 1 | C14H21NO2 | 235.33 | 3 | 2 | 17 | 235.33 | 0.07 | 0 | 55.48 | 0.77 | Y | 2 | CHEMBL327375 | CHEMBL327375 | CHEMBL327375 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | The relative potency was evaluated by considering the potency of indomethacin as 1 | CHEMBL1122595 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | null | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The antiinflammatory activity of a series of 6-amino-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ols and related derivatives was examined using the reverse passive Arthus reaction (RPAR). The antiinflammatory activity of these compounds was markedly influenced by the stereochemistry of the amino alcohol moiety. The threo ... | Wong SC, Sasso S, Jones H, Kaminski JJ. | 10.1021/jm00367a005 | null | 20 | 1 | J Med Chem | null | 6,606,708 | 1 | Stereochemical considerations and the antiinflammatory activity of 6-amino-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ols and related derivatives. | 27 | 1,984 |
null | 31,907 | CHEMBL789690 | Antiinflammatory activity in rats by using reverse passive Arthus reaction (RPAR) assay at dose level of 50 mg/Kg by peroral administration | F | BAO_0000218 | organism-based format | NC1CCCc2ccc(Cl)cc2C1O | null | CHEMBL1122595 | J Med Chem | 1,984 | CHEMBL327233 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 166,050 | = | 1 | 0 | = | Inhibitory response | % | 94 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Inhibitory response | % | UO_0000187 | 94.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | NC1CCCc2ccc(Cl)cc2C1O |
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
0.3500 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 0.3375 0.0000 C 0 0 0 0... | InChI=1S/C11H14ClNO/c12-8-5-4-7-2-1-3-10(13)11(14)9(7)6-8/h4-6,10-11,14H,1-3,13H2 | PGZGJVAXNJLLBI-UHFFFAOYSA-N | 2.04 | 1 | C11H14ClNO | 211.69 | 2 | 2 | 14 | 211.69 | 0.03 | 0 | 46.25 | 0.65 | Y | 0 | CHEMBL327233 | CHEMBL327233 | CHEMBL327233 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Antiinflammatory activity in rats by using reverse passive Arthus reaction (RPAR) assay at dose level of 50 mg/Kg by peroral administration | CHEMBL1122595 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | null | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The antiinflammatory activity of a series of 6-amino-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ols and related derivatives was examined using the reverse passive Arthus reaction (RPAR). The antiinflammatory activity of these compounds was markedly influenced by the stereochemistry of the amino alcohol moiety. The threo ... | Wong SC, Sasso S, Jones H, Kaminski JJ. | 10.1021/jm00367a005 | null | 20 | 1 | J Med Chem | null | 6,606,708 | 1 | Stereochemical considerations and the antiinflammatory activity of 6-amino-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ols and related derivatives. | 27 | 1,984 |
null | 31,908 | CHEMBL792546 | The relative potency was evaluated by considering the potency of indomethacin as 1 | F | BAO_0000218 | organism-based format | NC1CCCc2ccc(Cl)cc2C1O | null | CHEMBL1122595 | J Med Chem | 1,984 | CHEMBL327233 | null | null | 0 | null | 166,050 | = | 1 | 0 | = | Relative potency | null | 0.34 | CHEMBL376 | Rattus norvegicus | Rattus norvegicus | 10116 | null | Relative potency | null | null | 0.34 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | NC1CCCc2ccc(Cl)cc2C1O |
RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
0.3500 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3500 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 0.3375 0.0000 C 0 0 0 0... | InChI=1S/C11H14ClNO/c12-8-5-4-7-2-1-3-10(13)11(14)9(7)6-8/h4-6,10-11,14H,1-3,13H2 | PGZGJVAXNJLLBI-UHFFFAOYSA-N | 2.04 | 1 | C11H14ClNO | 211.69 | 2 | 2 | 14 | 211.69 | 0.03 | 0 | 46.25 | 0.65 | Y | 0 | CHEMBL327233 | CHEMBL327233 | CHEMBL327233 | null | null | null | null | Rattus norvegicus | null | null | 10,116 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | The relative potency was evaluated by considering the potency of indomethacin as 1 | CHEMBL1122595 | Non-molecular target assigned | N | null | 1 | CHEMBL376 | null | null | null | Rattus norvegicus | Rattus norvegicus | false | ORGANISM | 10,116 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | The antiinflammatory activity of a series of 6-amino-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ols and related derivatives was examined using the reverse passive Arthus reaction (RPAR). The antiinflammatory activity of these compounds was markedly influenced by the stereochemistry of the amino alcohol moiety. The threo ... | Wong SC, Sasso S, Jones H, Kaminski JJ. | 10.1021/jm00367a005 | null | 20 | 1 | J Med Chem | null | 6,606,708 | 1 | Stereochemical considerations and the antiinflammatory activity of 6-amino-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ols and related derivatives. | 27 | 1,984 |
null | 31,909 | CHEMBL663871 | Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type). | B | BAO_0000357 | single protein format | Cc1cc(Nc2cc(O)nc(O)n2)ccc1N | null | CHEMBL1122565 | J Med Chem | 1,984 | CHEMBL54530 | null | 4.72 | 1 | http://www.openphacts.org/units/Nanomolar | 91,168 | = | 1 | 1 | = | Ki | nM | 19,010.78 | CHEMBL4320 | Bacillus subtilis (strain 168) | DNA topoisomerase 3 | 224308 | null | Log 1/Ki | null | UO_0000065 | 4.721 | 20.33 | 0.38 | 3.20 | 4.53 | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cc1cc(Nc2cc(O)nc(O)n2)ccc1N |
RDKit 2D
17 18 0 0 0 0 0 0 0 0999 V2000
2.3667 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 -2.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 -1.7417 0.0000 N 0 0 0 0... | InChI=1S/C11H12N4O2/c1-6-4-7(2-3-8(6)12)13-9-5-10(16)15-11(17)14-9/h2-5H,12H2,1H3,(H3,13,14,15,16,17) | HTNZTLICIWTAFB-UHFFFAOYSA-N | 1.52 | 2 | C11H12N4O2 | 232.24 | 6 | 4 | 17 | 232.24 | -1.25 | 0 | 104.29 | 0.59 | N | 2 | CHEMBL54530 | CHEMBL54530 | CHEMBL54530 | null | null | null | null | Bacillus subtilis | null | null | 1,423 | null | B | Binding | BAO_0000357 | single protein format | null | Homologous single protein target assigned | 8 | Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type). | CHEMBL1122565 | Homologous protein target assigned | H | null | 1 | CHEMBL4320 | null | null | null | Bacillus subtilis (strain 168) | DNA topoisomerase 3 | false | SINGLE PROTEIN | 224,308 | P96583 | DNA topoisomerase 3 | PROTEIN | 2,637 | 1 | null | null | null | null | null | null | null | null | null | null | null | Quantitative structure-activity relationships (QSAR) of a series of 6-anilinouracil derivatives were developed for their inhibitory activity against the wild-type DNA polymerase III (pol III) and a mutant enzyme, pol III/azp-12, derived from Bacillus subtilis. Interaction between inhibitors and both enzymes appears to ... | Wright GE, Gambino JJ. | 10.1021/jm00368a013 | null | 181 | 2 | J Med Chem | null | 6,420,570 | 1 | Quantitative structure-activity relationships of 6-anilinouracils as inhibitors of Bacillus subtilis DNA polymerase III. | 27 | 1,984 |
null | 31,911 | CHEMBL657133 | Inhibition of 0.25 uM [1-3H]-androst-4-ene-3,17-dione binding to Cytochrome P450 19A1 | B | BAO_0000357 | single protein format | C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | null | CHEMBL1122664 | J Med Chem | 1,984 | CHEMBL132530 | FORMESTANE | null | 0 | http://qudt.org/vocab/unit#Percent | 321,019 | = | 1 | 1 | = | Inhibition | % | 50.1 | CHEMBL1978 | Homo sapiens | Aromatase | 9606 | null | Inhibition | % | UO_0000187 | 50.1 | null | null | null | null | null | 0 | 1 | null | null | 0 | 2.0 | Small molecule | 1 | false | false | 0 | FORMESTANE | 0 | MOL | true | false | -mestane | null | false | C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
RDKit 2D
25 28 0 0 1 0 0 0 0 0999 V2000
-0.9083 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4375 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 0.5000 0.0000 C 0 0 0 0... | InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1 | OSVMTWJCGUFAOD-KZQROQTASA-N | 3.97 | 0 | C19H26O3 | 302.41 | 3 | 1 | 22 | 302.41 | 2.29 | 0 | 54.37 | 0.74 | N | 0 | CHEMBL132530 | CHEMBL132530 | CHEMBL132530 | 4-oh-androstene-3,17-dione [OTHER] | CGP 32349 [RESEARCH_CODE] | CGP-32349 [RESEARCH_CODE] | Formestane [ATC] | Formestane [BNF] | Formestane [INN] | Formestano [INN_SPANISH] | Lentaron [TRADE_NAME] | NSC-282175 [RESEARCH_CODE] | null | null | null | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Inhibition of 0.25 uM [1-3H]-androst-4-ene-3,17-dione binding to Cytochrome P450 19A1 | CHEMBL1122664 | Direct protein target assigned | D | null | 1 | CHEMBL1978 | null | null | null | Homo sapiens | Aromatase | false | SINGLE PROTEIN | 9,606 | P11511 | Aromatase | PROTEIN | 301 | 1 | null | null | null | null | null | null | null | Neoplasms | neoplasm | 4.0 | 1 | Derivatives of 19- azaandrostenedione (10 beta-amino-4- estrene -3,17-dione, 2) and 19-amino-4-androstene-3,17-dione (3) were synthesized as potential inhibitors of aromtase (estrogen synthetase). Compound 2 and its derivatives were synthesized from 3,17-dioxo-4-androsten-19-oic acid (5) via a Curtius rearrangement. De... | Lovett JA, Darby MV, Counsell RE. | 10.1021/jm00372a005 | null | 734 | 6 | J Med Chem | null | 6,547,488 | 1 | Synthesis and evaluation of 19-aza- and 19-aminoandrostenedione analogues as potential aromatase inhibitors. | 27 | 1,984 |
null | 31,912 | CHEMBL657134 | Inhibition of 1.25 uM [1-3H]-androst-4-ene-3,17-dione binding to Cytochrome P450 19A1 | B | BAO_0000357 | single protein format | C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 | null | CHEMBL1122664 | J Med Chem | 1,984 | CHEMBL132530 | FORMESTANE | null | 0 | http://qudt.org/vocab/unit#Percent | 321,019 | = | 1 | 1 | = | Inhibition | % | 81.6 | CHEMBL1978 | Homo sapiens | Aromatase | 9606 | null | Inhibition | % | UO_0000187 | 81.6 | null | null | null | null | null | 0 | 1 | null | null | 0 | 2.0 | Small molecule | 1 | false | false | 0 | FORMESTANE | 0 | MOL | true | false | -mestane | null | false | C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
RDKit 2D
25 28 0 0 1 0 0 0 0 0999 V2000
-0.9083 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4375 1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 0.5000 0.0000 C 0 0 0 0... | InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1 | OSVMTWJCGUFAOD-KZQROQTASA-N | 3.97 | 0 | C19H26O3 | 302.41 | 3 | 1 | 22 | 302.41 | 2.29 | 0 | 54.37 | 0.74 | N | 0 | CHEMBL132530 | CHEMBL132530 | CHEMBL132530 | 4-oh-androstene-3,17-dione [OTHER] | CGP 32349 [RESEARCH_CODE] | CGP-32349 [RESEARCH_CODE] | Formestane [ATC] | Formestane [BNF] | Formestane [INN] | Formestano [INN_SPANISH] | Lentaron [TRADE_NAME] | NSC-282175 [RESEARCH_CODE] | null | null | null | Homo sapiens | null | null | 9,606 | null | B | Binding | BAO_0000357 | single protein format | null | Direct single protein target assigned | 9 | Inhibition of 1.25 uM [1-3H]-androst-4-ene-3,17-dione binding to Cytochrome P450 19A1 | CHEMBL1122664 | Direct protein target assigned | D | null | 1 | CHEMBL1978 | null | null | null | Homo sapiens | Aromatase | false | SINGLE PROTEIN | 9,606 | P11511 | Aromatase | PROTEIN | 301 | 1 | null | null | null | null | null | null | null | Neoplasms | neoplasm | 4.0 | 1 | Derivatives of 19- azaandrostenedione (10 beta-amino-4- estrene -3,17-dione, 2) and 19-amino-4-androstene-3,17-dione (3) were synthesized as potential inhibitors of aromtase (estrogen synthetase). Compound 2 and its derivatives were synthesized from 3,17-dioxo-4-androsten-19-oic acid (5) via a Curtius rearrangement. De... | Lovett JA, Darby MV, Counsell RE. | 10.1021/jm00372a005 | null | 734 | 6 | J Med Chem | null | 6,547,488 | 1 | Synthesis and evaluation of 19-aza- and 19-aminoandrostenedione analogues as potential aromatase inhibitors. | 27 | 1,984 |
null | 31,913 | CHEMBL743308 | Antiherpes (Type-1) activity in mouse paralysis model expressed as animals paralyzed treated/percent animals paralyzed control (% T/C) | F | BAO_0000218 | organism-based format | Cl.O=C(/C=C/c1ccccc1)CCN1CCOCC1 | null | CHEMBL1122349 | J Med Chem | 1,983 | CHEMBL542969 | null | null | 0 | http://qudt.org/vocab/unit#Percent | 263,388 | = | 1 | 0 | = | T/C | % | 11 | CHEMBL377 | Human alphaherpesvirus 1 | Human alphaherpesvirus 1 | 10298 | null | T/C | % | UO_0000187 | 11.0 | null | null | null | null | -1 | 0 | -1 | null | null | -1 | null | Small molecule | 0 | false | false | 0 | null | -1 | MOL | false | false | null | null | false | Cl.O=C(/C=C/c1ccccc1)CCN1CCOCC1 |
RDKit 2D
19 19 0 0 0 0 0 0 0 0999 V2000
8.9837 -4.5059 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -5.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1894 -6.0109 0.0000 C 0 0 0 0... | InChI=1S/C15H19NO2.ClH/c17-15(7-6-14-4-2-1-3-5-14)8-9-16-10-12-18-13-11-16;/h1-7H,8-13H2;1H/b7-6+; | GWNLEXKNAOCIOV-UHDJGPCESA-N | 1.99 | 1 | C15H20ClNO2 | 281.78 | 3 | 0 | 18 | 245.32 | -0.52 | 0 | 29.54 | 0.74 | N | 5 | CHEMBL1191820 | CHEMBL542969 | CHEMBL1191820 | null | null | null | null | herpes simplex virus | null | null | 10,298 | null | F | Functional | BAO_0000218 | organism-based format | null | Target assigned is non-molecular | 1 | Antiherpes (Type-1) activity in mouse paralysis model expressed as animals paralyzed treated/percent animals paralyzed control (% T/C) | CHEMBL1122349 | Non-molecular target assigned | N | null | 1 | CHEMBL377 | null | null | null | Human alphaherpesvirus 1 | Human alphaherpesvirus 1 | false | ORGANISM | 10,298 | null | null | null | null | 0 | null | null | null | null | null | null | null | null | null | null | null | Edwards ML, Ritter HW, Stemerick DM, Stewart KT. | 10.1021/jm00357a020 | null | 431 | 3 | J Med Chem | null | 6,827,562 | 1 | Mannich bases of 4-phenyl-3-buten-2-one: a new class of antiherpes agent. | 26 | 1,983 |
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