molecule_chembl_id stringlengths 7 13 | target_chembl_id stringlengths 9 13 | canonical_smiles stringlengths 4 1.28k ⌀ | raw_smiles stringlengths 4 1.28k ⌀ | inchi_key stringlengths 27 27 ⌀ | valid_mol float64 1 1 ⌀ | n_activity_rows int64 1 299 | ic50_nM_median float64 0 1,621,810,162B | pIC50_median float32 -9.21 17.3 |
|---|---|---|---|---|---|---|---|---|
CHEMBL10 | CHEMBL1824 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 18,896 | 4.72363 |
CHEMBL10 | CHEMBL1827 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 11,476 | 4.940209 |
CHEMBL10 | CHEMBL1835 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 494 | 6.306273 |
CHEMBL10 | CHEMBL1906 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 4 | 350 | 6.456642 |
CHEMBL10 | CHEMBL1985 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 37.07 | 7.430977 |
CHEMBL10 | CHEMBL203 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 96,000 | 4.017729 |
CHEMBL10 | CHEMBL216 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 10,666 | 4.971998 |
CHEMBL10 | CHEMBL221 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 2,000 | 5.69897 |
CHEMBL10 | CHEMBL226 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 2,950 | 5.530178 |
CHEMBL10 | CHEMBL251 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 6,068 | 5.216954 |
CHEMBL10 | CHEMBL258 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 3,450 | 5.462181 |
CHEMBL10 | CHEMBL260 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 53 | 48 | 7.318759 |
CHEMBL10 | CHEMBL2637 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 2 | 540 | 6.319987 |
CHEMBL10 | CHEMBL267 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 5,000 | 5.30103 |
CHEMBL10 | CHEMBL2828 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 2 | 122 | 6.913699 |
CHEMBL10 | CHEMBL289 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 2,000 | 5.69897 |
CHEMBL10 | CHEMBL2939 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 87,600,000 | 1.057496 |
CHEMBL10 | CHEMBL312 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 58,000 | 4.236572 |
CHEMBL10 | CHEMBL3290 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 7,800 | 5.107905 |
CHEMBL10 | CHEMBL3356 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 2,000 | 5.69897 |
CHEMBL10 | CHEMBL3397 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 1,000 | 6 |
CHEMBL10 | CHEMBL3622 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 800 | 6.09691 |
CHEMBL10 | CHEMBL3961 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 4 | 254 | 6.737218 |
CHEMBL10 | CHEMBL4179 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 6 | 1,110 | 6.108048 |
CHEMBL10 | CHEMBL4355 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 2 | 120 | 6.924238 |
CHEMBL10 | CHEMBL4439 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 2 | 18,000 | 4.872364 |
CHEMBL10 | CHEMBL4805 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 5,000 | 5.30103 |
CHEMBL10 | CHEMBL5014 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 7 | 250 | 6.60206 |
CHEMBL10 | CHEMBL5017 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 10,553 | 4.976624 |
CHEMBL10 | CHEMBL5169219 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 105 | 6.978811 |
CHEMBL10 | CHEMBL5346 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 34 | 7.468521 |
CHEMBL10 | CHEMBL6051 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 | CDMGBJANTYXAIV-UHFFFAOYSA-N | 1 | 1 | 100 | 7 |
CHEMBL1000 | CHEMBL240 | O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | ZKLPARSLTMPFCP-UHFFFAOYSA-N | 1 | 5 | 30,199.519531 | 4.52 |
CHEMBL100010 | CHEMBL238 | COC(=O)C1=C(c2ccccc2)CC2CCC1C2 | COC(=O)C1=C(c2ccccc2)CC2CCC1C2 | BXNXEXWOZMNHST-UHFFFAOYSA-N | 1 | 1 | 3,816 | 5.418392 |
CHEMBL100013 | CHEMBL244 | Nc1nccc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12 | Nc1nccc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12 | CKPLPYKNMZXMFH-NDEPHWFRSA-N | 1 | 1 | 2,770 | 5.55752 |
CHEMBL100016 | CHEMBL258 | Oc1cccc(/C=C/c2cccc(O)c2)c1 | Oc1cccc(/C=C/c2cccc(O)c2)c1 | VLOHFQFIKQIMBT-BQYQJAHWSA-N | 1 | 1 | 234,000 | 3.630784 |
CHEMBL100020 | CHEMBL3199 | O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccccc1 | O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccccc1 | VZGIPERPUUMOQR-UHFFFAOYSA-N | 1 | 2 | 13 | 7.886056 |
CHEMBL100034 | CHEMBL243 | CCCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | CCCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | CVKKUZMEEKVVIR-YTCPBCGMSA-N | 1 | 1 | 126 | 6.89963 |
CHEMBL100035 | CHEMBL325 | C/C(=C\c1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO | C/C(=C\c1ccc(NS(=O)(=O)c2ccccc2)cc1)C(=O)NO | RCHSCTGFXSOIJV-VAWYXSNFSA-N | 1 | 3 | 2,000 | 5.69897 |
CHEMBL100039 | CHEMBL243 | CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C | CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C | KDWKDCOYYOJJPC-GMQQYTKMSA-N | 1 | 1 | 13 | 7.886056 |
CHEMBL10004 | CHEMBL3475 | O=C(Nc1ccc(OCCCCCCCn2cnnn2)cc1)c1c(O)nc2ccc(-c3cc4ccccc4s3)cc2c1O | O=C(Nc1ccc(OCCCCCCCn2cnnn2)cc1)c1c(O)nc2ccc(-c3cc4ccccc4s3)cc2c1O | PRPHKUDXICJZSD-UHFFFAOYSA-N | 1 | 2 | 650 | 6.26664 |
CHEMBL100048 | CHEMBL243 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)O[C@H]1CCS(=O)(=O)C1 | DMVZKUWZKVVEEN-YNFNHKPXSA-N | 1 | 1 | 1.7 | 8.769551 |
CHEMBL100056 | CHEMBL247 | CCN1c2ncc(CCc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 | CCN1c2ncc(CCc3cccc(N)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 | XTZOFNNUVVUZHO-UHFFFAOYSA-N | 1 | 7 | 90 | 7.045757 |
CHEMBL100059 | CHEMBL244 | C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)NNc2ccccc2)c1 | C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)NNc2ccccc2)c1 | JKDGRXBQBRHVDT-ZXVVBBHZSA-N | 1 | 1 | 750 | 6.124939 |
CHEMBL100063 | CHEMBL1808 | CCCCCCCC[C@H](N[C@@H](CC)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)O | CCCCCCCC[C@H](N[C@@H](CC)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O)C(=O)O | PVTGPGODYMYICV-KKUMJFAQSA-N | 1 | 1 | 2.4 | 8.619789 |
CHEMBL100064 | CHEMBL3943 | O=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1 | O=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1 | HKLZAQJPWYRGFZ-UHFFFAOYSA-N | 1 | 1 | 1,342 | 5.872248 |
CHEMBL100065 | CHEMBL3636 | Cc1ccc2[nH]c3c(c2c1)C(C)C(NC(=O)Nc1c(C(C)C)cccc1C(C)C)(C(=O)NCC1(c2ccccn2)CCCCC1)CC3 | Cc1ccc2[nH]c3c(c2c1)C(C)C(NC(=O)Nc1c(C(C)C)cccc1C(C)C)(C(=O)NCC1(c2ccccn2)CCCCC1)CC3 | PEHQRAPCWPOMLA-UHFFFAOYSA-N | 1 | 2 | 745 | 6.128637 |
CHEMBL100067 | CHEMBL244 | N=C(N)c1cccc(C(=O)N2Cc3ccc(O)cc3C[C@@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 | N=C(N)c1cccc(C(=O)N2Cc3ccc(O)cc3C[C@@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 | PLMQGUCIDWXZIM-AREMUKBSSA-N | 1 | 1 | 1,780 | 5.74958 |
CHEMBL100076 | CHEMBL267 | COc1cc(Nc2c(C#N)cnc3cc(-c4ccccc4CN4CCOCC4)ccc23)c(Cl)cc1Cl | COc1cc(Nc2c(C#N)cnc3cc(-c4ccccc4CN4CCOCC4)ccc23)c(Cl)cc1Cl | PRRFDTPNYZHVRD-UHFFFAOYSA-N | 1 | 1 | 4,000 | 5.39794 |
CHEMBL100079 | CHEMBL308 | CCC(CO)Nc1nc(NCc2ccccc2)c2nc(Cl)n(C(C)C)c2n1 | CCC(CO)Nc1nc(NCc2ccccc2)c2nc(Cl)n(C(C)C)c2n1 | HQIODPHSOSOALL-UHFFFAOYSA-N | 1 | 1 | 20,000 | 4.69897 |
CHEMBL10008 | CHEMBL248 | CC(C)(C)C(=O)Oc1ccccc1C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 | CC(C)(C)C(=O)Oc1ccccc1C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1 | UEFQXMVHRWHUDT-UHFFFAOYSA-N | 1 | 1 | 5,400 | 5.267606 |
CHEMBL100081 | CHEMBL280 | COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cccc2C(=O)NO)cc1 | COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cccc2C(=O)NO)cc1 | QDBZCMIHMMMYES-UHFFFAOYSA-N | 1 | 1 | 56 | 7.251812 |
CHEMBL100081 | CHEMBL321 | COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cccc2C(=O)NO)cc1 | COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cccc2C(=O)NO)cc1 | QDBZCMIHMMMYES-UHFFFAOYSA-N | 1 | 1 | 7 | 8.154902 |
CHEMBL100081 | CHEMBL332 | COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cccc2C(=O)NO)cc1 | COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cccc2C(=O)NO)cc1 | QDBZCMIHMMMYES-UHFFFAOYSA-N | 1 | 1 | 176 | 6.754488 |
CHEMBL100081 | CHEMBL3706 | COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cccc2C(=O)NO)cc1 | COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cccc2C(=O)NO)cc1 | QDBZCMIHMMMYES-UHFFFAOYSA-N | 1 | 1 | 277 | 6.55752 |
CHEMBL100082 | CHEMBL3471 | O=C([O-])c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O.[Na+] | O=C([O-])c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O.[Na+] | CPJZPJLQZLBRSE-YXIJECNZSA-M | 1 | 1 | 800 | 6.09691 |
CHEMBL100086 | CHEMBL1983 | COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1 | COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1 | OSVMSQACZRYAPT-UHFFFAOYSA-N | 1 | 1 | 700 | 6.154902 |
CHEMBL100086 | CHEMBL273 | COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1 | COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1 | OSVMSQACZRYAPT-UHFFFAOYSA-N | 1 | 1 | 2.2 | 8.657578 |
CHEMBL100086 | CHEMBL313 | COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1 | COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1 | OSVMSQACZRYAPT-UHFFFAOYSA-N | 1 | 1 | 3,000 | 5.522879 |
CHEMBL100086 | CHEMBL339 | COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1 | COc1cccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1 | OSVMSQACZRYAPT-UHFFFAOYSA-N | 1 | 1 | 4,800 | 5.318759 |
CHEMBL100089 | CHEMBL243 | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NS(C)(=O)=O | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NS(C)(=O)=O | YLHWBQKQACUIES-HHIXDIKQSA-N | 1 | 1 | 0.5 | 9.30103 |
CHEMBL100091 | CHEMBL230 | CCCCOCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 | CCCCOCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 | VRMZXIXZKLVSAK-UHFFFAOYSA-N | 1 | 1 | 60 | 7.221849 |
CHEMBL100092 | CHEMBL230 | CCCCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 | CCCCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 | CKUMNNZMISUIQZ-UHFFFAOYSA-N | 1 | 1 | 60 | 7.221849 |
CHEMBL100100 | CHEMBL280 | CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12 | CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12 | ZRDGYJAMDSHROJ-RPBOFIJWSA-N | 1 | 2 | 7.9715 | 8.098463 |
CHEMBL100100 | CHEMBL283 | CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12 | CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12 | ZRDGYJAMDSHROJ-RPBOFIJWSA-N | 1 | 2 | 7.0395 | 8.152465 |
CHEMBL100100 | CHEMBL332 | CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12 | CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12 | ZRDGYJAMDSHROJ-RPBOFIJWSA-N | 1 | 1 | 2 | 8.69897 |
CHEMBL100100 | CHEMBL333 | CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12 | CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12 | ZRDGYJAMDSHROJ-RPBOFIJWSA-N | 1 | 2 | 19.975 | 7.699513 |
CHEMBL100100 | CHEMBL4588 | CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12 | CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12 | ZRDGYJAMDSHROJ-RPBOFIJWSA-N | 1 | 2 | 1.9975 | 8.699513 |
CHEMBL100113 | CHEMBL3568 | Nc1nc(O)c2c(n1)NCCN2/C(S)=N/c1ccccc1 | Nc1nc(O)c2c(n1)NCCN2/C(S)=N/c1ccccc1 | WSPAUQRWUZFXFJ-UHFFFAOYSA-N | 1 | 1 | 50,000 | 4.30103 |
CHEMBL100114 | CHEMBL2334 | COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 | COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 | XXQCRRRNRLLOKC-UYHNVOLQSA-N | 1 | 1 | 263 | 6.580044 |
CHEMBL100114 | CHEMBL3308 | COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 | COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 | XXQCRRRNRLLOKC-UYHNVOLQSA-N | 1 | 1 | 22,600 | 4.645892 |
CHEMBL100114 | CHEMBL3468 | COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 | COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 | XXQCRRRNRLLOKC-UYHNVOLQSA-N | 1 | 1 | 4,080 | 5.38934 |
CHEMBL100114 | CHEMBL3776 | COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 | COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 | XXQCRRRNRLLOKC-UYHNVOLQSA-N | 1 | 1 | 1,450 | 5.838632 |
CHEMBL100114 | CHEMBL4801 | COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 | COc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c2ccccc12 | XXQCRRRNRLLOKC-UYHNVOLQSA-N | 1 | 1 | 831 | 6.080399 |
CHEMBL100119 | CHEMBL257 | CCCC(=O)N(CCC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F)c1cccnc1 | CCCC(=O)N(CCC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F)c1cccnc1 | QBFKQSDMKSSMRE-UHFFFAOYSA-N | 1 | 2 | 0.265 | 9.577452 |
CHEMBL100120 | CHEMBL252 | NC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12 | NC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12 | WGZNLQUCFSXCGZ-UHFFFAOYSA-N | 1 | 1 | 7,900 | 5.102373 |
CHEMBL100125 | CHEMBL3943 | O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccccc1Br | O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccccc1Br | KSWJWAMENMYHDH-UHFFFAOYSA-N | 1 | 1 | 661 | 6.179799 |
CHEMBL100128 | CHEMBL3998 | CCCN(CCC)[C@@H]1Cc2cc(O)ccc2C[C@H]1C | CCCN(CCC)[C@@H]1Cc2cc(O)ccc2C[C@H]1C | NOFGLLGUWQPVGG-CXAGYDPISA-N | 1 | 2 | 13,969.319794 | 5.280001 |
CHEMBL100134 | CHEMBL280 | CCN(CC)CC#CCN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 | CCN(CC)CC#CCN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 | AWDZLFOJMUGNPS-UHFFFAOYSA-N | 1 | 1 | 7 | 8.154902 |
CHEMBL100134 | CHEMBL321 | CCN(CC)CC#CCN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 | CCN(CC)CC#CCN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 | AWDZLFOJMUGNPS-UHFFFAOYSA-N | 1 | 1 | 14 | 7.853872 |
CHEMBL100134 | CHEMBL332 | CCN(CC)CC#CCN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 | CCN(CC)CC#CCN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 | AWDZLFOJMUGNPS-UHFFFAOYSA-N | 1 | 1 | 150 | 6.823909 |
CHEMBL100134 | CHEMBL3706 | CCN(CC)CC#CCN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 | CCN(CC)CC#CCN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1 | AWDZLFOJMUGNPS-UHFFFAOYSA-N | 1 | 1 | 36 | 7.443697 |
CHEMBL100136 | CHEMBL247 | CCN1c2ncc(CCc3ccnc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 | CCN1c2ncc(CCc3ccnc(C)c3)cc2C(=O)N(C)c2ccc(Cl)nc21 | SQZJOEJUKUFRRK-UHFFFAOYSA-N | 1 | 2 | 100 | 7.03786 |
CHEMBL10014 | CHEMBL3475 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4cc5ccccc5s4)cc3c2O)cc1 | O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccc(-c4cc5ccccc5s4)cc3c2O)cc1 | SBPRVIIGLBVMMX-UHFFFAOYSA-N | 1 | 1 | 500 | 6.30103 |
CHEMBL100141 | CHEMBL249 | FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3ccco3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 | FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3ccco3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 | IEYWODZRHHRXAA-GOTSBHOMSA-N | 1 | 2 | 37.905001 | 7.421853 |
CHEMBL100146 | CHEMBL280 | COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CCc3ccccc3)CC2C(=O)NO)cc1 | COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CCc3ccccc3)CC2C(=O)NO)cc1 | ZLOBLTFULLQWKZ-UHFFFAOYSA-N | 1 | 1 | 26 | 7.585027 |
CHEMBL100146 | CHEMBL321 | COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CCc3ccccc3)CC2C(=O)NO)cc1 | COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CCc3ccccc3)CC2C(=O)NO)cc1 | ZLOBLTFULLQWKZ-UHFFFAOYSA-N | 1 | 1 | 18 | 7.744728 |
CHEMBL100146 | CHEMBL332 | COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CCc3ccccc3)CC2C(=O)NO)cc1 | COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CCc3ccccc3)CC2C(=O)NO)cc1 | ZLOBLTFULLQWKZ-UHFFFAOYSA-N | 1 | 1 | 523 | 6.281498 |
CHEMBL100146 | CHEMBL3706 | COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CCc3ccccc3)CC2C(=O)NO)cc1 | COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)CCc3ccccc3)CC2C(=O)NO)cc1 | ZLOBLTFULLQWKZ-UHFFFAOYSA-N | 1 | 1 | 207 | 6.68403 |
CHEMBL100149 | CHEMBL273 | OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccc(F)cc3)CC2)CC1 | OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccc(F)cc3)CC2)CC1 | AACJHFPFYOSUIH-UHFFFAOYSA-N | 1 | 1 | 27 | 7.568636 |
CHEMBL100154 | CHEMBL1782 | Cc1cccnc1NC(P(C)(=O)O)P(=O)(O)O | Cc1cccnc1NC(P(C)(=O)O)P(=O)(O)O | VSTKZMZIQPQQSU-UHFFFAOYSA-N | 1 | 2 | 976.700001 | 6.467455 |
CHEMBL100156 | CHEMBL230 | CS(=O)(=O)c1ccc(-c2cscc2-c2ccccc2)cc1 | CS(=O)(=O)c1ccc(-c2cscc2-c2ccccc2)cc1 | MIXPATJWNGBREU-UHFFFAOYSA-N | 1 | 1 | 4,000 | 5.39794 |
CHEMBL10016 | CHEMBL1785 | COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1 | COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1 | BOQQYCYLUTYLGS-UHFFFAOYSA-N | 1 | 1 | 50 | 7.30103 |
CHEMBL10016 | CHEMBL252 | COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1 | COc1cc2c(-c3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1 | BOQQYCYLUTYLGS-UHFFFAOYSA-N | 1 | 1 | 30 | 7.522879 |
CHEMBL100165 | CHEMBL3247 | CC(C)c1cc(-c2ccc(F)cc2)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1.[Na+] | CC(C)c1cc(-c2ccc(F)cc2)c(OCC(O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1.[Na+] | OPGUJBRXGFLUTL-FVXGQCTOSA-M | 1 | 1 | 2.7 | 8.568636 |
CHEMBL100169 | CHEMBL3943 | O=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1[N+](=O)[O-] | O=C(CCN1CCN2Cc3ccccc3CC2C1)Nc1ccccc1[N+](=O)[O-] | VGFDXVSFHAMSIA-UHFFFAOYSA-N | 1 | 1 | 1,316 | 5.880744 |
CHEMBL100170 | CHEMBL3943 | O=C(CCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)Nc1ccccc1[N+](=O)[O-] | O=C(CCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)Nc1ccccc1[N+](=O)[O-] | QXYZVNBLMDBTOZ-UHFFFAOYSA-N | 1 | 1 | 1,740 | 5.759451 |
CHEMBL100172 | CHEMBL267 | COCCOc1cc2c(cc1OC)Nc1ncnc(Nc3cc(OC)c(Cl)cc3Cl)c1C2 | COCCOc1cc2c(cc1OC)Nc1ncnc(Nc3cc(OC)c(Cl)cc3Cl)c1C2 | GDVOPRBRIBSWIY-UHFFFAOYSA-N | 1 | 1 | 9.8 | 8.008774 |
CHEMBL100174 | CHEMBL279 | CCCCN(C)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)c(C)c1 | CCCCN(C)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)c(C)c1 | HOYVECBZYTUZCH-ISLYRVAYSA-N | 1 | 1 | 151 | 6.821023 |
CHEMBL100175 | CHEMBL4552 | COc1ccc(C2=C(OC(=O)c3cc(OC)c(OC)c(OC)c3)c3cccn3-c3cc(C(F)(F)F)ccc3S2)cc1 | COc1ccc(C2=C(OC(=O)c3cc(OC)c(OC)c(OC)c3)c3cccn3-c3cc(C(F)(F)F)ccc3S2)cc1 | KMJOFLMNVQIMCP-UHFFFAOYSA-N | 1 | 1 | 100,000 | 4 |
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