Drug_ID stringlengths 7 13 | Drug stringlengths 13 194 | Y float64 11.2 100 |
|---|---|---|
CHEMBL2206790 | COCC[C@H](Oc1ncnc2c1cnn2-c1ccccc1Cl)C(=O)Nc1ccc(C)cn1 | 95.43 |
CHEMBL1459588 | CCCCCOc1ccc(C(=O)NC(C(=O)O)C(C)C)cc1 | 98.29 |
CHEMBL1916543 | COc1ncc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 | 72.45 |
CHEMBL521407 | CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4Cl)c3c2)CC1 | 98.21 |
CHEMBL1807851 | C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC45CC5)nc32)[C@H](O)[C@@H]1O | 75.12 |
CHEMBL2335893 | COCCC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 | 98.17 |
CHEMBL1824037 | O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc([N+](=O)[O-])cc54)CC3)nc2N1 | 75.12 |
CHEMBL2158822 | O=C(O)c1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 | 82.05 |
CHEMBL2331843 | CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl | 79.55 |
CHEMBL216981 | CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1 | 98.21 |
CHEMBL832 | O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1 | 99.31 |
CHEMBL481220 | CC(C)Oc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1 | 98.29 |
CHEMBL106 | OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | 14.23 |
CHEMBL384467 | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 71.53 |
CHEMBL1778628 | N#Cc1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1 | 98.61 |
CHEMBL1940832 | O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O | 71.53 |
CHEMBL2062582 | CC(=O)Nc1ccc2c(c1)c(-c1cc(NC3CC3)n3ncc(C#N)c3n1)cn2CCO | 98.21 |
CHEMBL153064 | CC(=O)c1cc2ccc(O)cc2oc1=O | 98.51 |
CHEMBL1231626 | NC(=O)c1cnc(N[C@H]2CCCNC2)c2cc(-c3ccc(Cl)cc3)sc12 | 99.19 |
CHEMBL2170975 | CC(C)(C)OC(=O)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 76.39 |
CHEMBL2139925 | CCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1N(C)Cc1cccs1 | 99.65 |
CHEMBL2059875 | Cc1ccc(-c2ccccn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | 98.89 |
CHEMBL373751 | COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC | 98.89 |
CHEMBL2147221 | COc1ncc(-c2cccc(C)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1 | 99.5 |
CHEMBL81 | O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 99.5 |
CHEMBL1689117 | O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 | 98.99 |
CHEMBL1917446 | Cc1ccc2c(c1)c(S(=O)(=O)c1ccc(Cl)cc1)c(C)n2CC(=O)O | 99.48 |
CHEMBL561368 | CC(C)NC(=O)c1cnc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(Cl)c1 | 99.44 |
CHEMBL406366 | O=C(O)CSCC(=O)Nc1nc(-c2ccccc2)cs1 | 99.03 |
CHEMBL2151323 | CC(C)Oc1cc(-n2cnc3cnc(N[C@@H](C)c4ncc(F)cn4)nc32)n[nH]1 | 69.12 |
CHEMBL2011920 | CNc1c(Br)cnc2[nH]c(-c3cnn(C4CCN(C)CC4)c3)nc12 | 77.21 |
CHEMBL1689111 | O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 | 99.33 |
CHEMBL2177305 | CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O | 98.29 |
CHEMBL1232461 | CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 | 75.97 |
CHEMBL2179273 | CCC[C@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1 | 98.81 |
CHEMBL396043 | C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NC3CC3)sc12 | 98.78 |
CHEMBL143305 | Cc1cc(CCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1 | 99.66 |
CHEMBL2059861 | Cc1ccc(-c2nccn2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | 94.9 |
CHEMBL2011123 | CCOc1ccc([C@@H](C)Nc2nc(N3CCN(C(C)=O)CC3)nc3c2CN(C(C)C)C3=O)cc1F | 66.61 |
CHEMBL2338403 | CC(C)(C)S(=O)(=O)CCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 | 65.06 |
CHEMBL2316386 | C[S+]([O-])Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12 | 95.01 |
CHEMBL2011917 | CNc1c(Br)cnc2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc12 | 98.51 |
CHEMBL1096418 | Nc1scc2c(C(=O)NC3CC3)nn(-c3ccc(Cl)cc3)c(=O)c12 | 98.21 |
CHEMBL2158792 | Cc1cc(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl | 78.79 |
CHEMBL2164742 | N#Cc1ccc2ccc(=O)n(CCN3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)[C@H](O)C3)c2c1 | 79.17 |
CHEMBL393754 | O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C(=O)N2CC3CNCC(C2)O3)ccc1Cl | 69.12 |
CHEMBL1461208 | COc1ccc(S(=O)(=O)N2CC(C)N(S(=O)(=O)c3ccc(OC)cc3)CC2C)cc1 | 99.65 |
CHEMBL1778644 | CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(F)c1 | 95.12 |
CHEMBL182997 | CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN | 42.01 |
CHEMBL210887 | O=C(Nc1nc2ccccc2n1CCCO)c1cccc([N+](=O)[O-])c1 | 91.99 |
CHEMBL1463345 | C[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 | 94.06 |
CHEMBL239767 | O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br | 99.73 |
CHEMBL378997 | COC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1 | 99.66 |
CHEMBL239336 | CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)NC(=O)N1 | 97.32 |
CHEMBL2152524 | c1ccc([C@@H]([C@H](c2ccccc2)N2CCCC2)N2CCCC2)cc1 | 83.04 |
CHEMBL1539037 | COc1ccc(NC(=O)CCc2c(C)nc3nc(C)nn3c2C)cc1 | 82.39 |
CHEMBL2171034 | O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 | 80.65 |
CHEMBL2169919 | CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O | 79.92 |
CHEMBL1916278 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCOCC3)c(C)nn2-c2ccccc2)cc1 | 97.38 |
CHEMBL650 | C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 | 79.92 |
CHEMBL1650737 | COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)n[nH]1 | 92.16 |
CHEMBL1645392 | Cc1noc(C)c1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1 | 92.48 |
CHEMBL481611 | CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1 | 93.94 |
CHEMBL1921944 | C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)(c1ccccc1)N1CCCCC1 | 99.6 |
CHEMBL2313229 | O=P(c1ccccc1)(c1ccccc1)N(Cc1ccccn1)Cc1ccccn1 | 99.51 |
CHEMBL1645495 | O=c1cc(-c2cccnc2)[nH]c2cc(Cc3ccccc3)ccc12 | 99.49 |
CHEMBL2181927 | CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2 | 92.48 |
CHEMBL538936 | O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1 | 99.47 |
CHEMBL2349329 | CC(C)C[C@H](CO)Nc1nc(SCc2cccc(C#N)c2)nc2nc(N)sc12 | 99.14 |
CHEMBL402728 | Cc1nc(CSc2nc(N[C@H](C)CO)c3sc(=O)[nH]c3n2)cs1 | 99.14 |
CHEMBL1957480 | COCC#Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N3CC(F)(F)CN=C32)c1 | 98.89 |
CHEMBL2158828 | O=C(O)COc1ccccc1N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 | 98.86 |
CHEMBL611 | COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC | 79.55 |
CHEMBL2337984 | CC(C)(C)NC(=O)CN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 | 70.1 |
CHEMBL2103846 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | 99.51 |
CHEMBL2011938 | COc1ccc(-c2nc3c(NCCCNC(=O)c4cccnc4)c(Br)cnc3[nH]2)cc1 | 98.7 |
CHEMBL1277809 | O=C(NCc1ccccn1)c1cc(-c2ccccc2)nc2ccccc12 | 98.7 |
CHEMBL440405 | CS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12 | 98.7 |
CHEMBL1610669 | CC(C)CCOc1ccc(N)cc1 | 93.24 |
CHEMBL1290284 | COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1O | 38.14 |
CHEMBL602180 | COc1cnc(-c2ccccn2)nc1N1CCCC1 | 93.39 |
CHEMBL411329 | O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1 | 97.86 |
CHEMBL253641 | CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCCS2(=O)=O)c1 | 98.81 |
CHEMBL2331752 | Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cc(F)cc(Cl)c4)c3)C2)c(=O)[nH]c1=O | 98.81 |
CHEMBL1917440 | Cc1c(Sc2ccc(Cl)cc2)c2c(-c3cnccn3)cccc2n1CC(=O)O | 98.76 |
CHEMBL551924 | O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccncc1)c1ccc(Cl)cc1 | 98.7 |
CHEMBL2062574 | CC(=O)Nc1ccc2ccn(-c3cc(NCCN4CCCC4)n4ncc(C#N)c4n3)c2c1 | 94.44 |
CHEMBL1724416 | Cc1ccc(S(=O)(=O)Nc2ccc3nc(C)oc3c2)cc1 | 97.91 |
CHEMBL2205498 | CC(C)COc1ccc(-c2cc(O)nc(N)n2)cc1 | 96.26 |
CHEMBL1354035 | COCCNCC(=O)NC12CC3CC(CC(C3)C1)C2 | 50 |
CHEMBL2111112 | COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC | 37.06 |
CHEMBL1775161 | O=C(O)c1cn(Cc2ccccc2)c2ccccc12 | 98.09 |
CHEMBL2158827 | O=C(O)Cc1ccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 | 98 |
CHEMBL479840 | CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(CC)CC1 | 98.17 |
CHEMBL2147307 | COc1cnc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1 | 97.6 |
CHEMBL275955 | NC1=NC(c2ccc(F)cc2)Cc2ccc(F)cc21 | 67.12 |
CHEMBL2165054 | CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@H]1NCc1cc2c(cn1)OCCO2 | 51.73 |
CHEMBL48361 | Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21 | 47.12 |
CHEMBL2171277 | Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c(C)c1 | 97.86 |
CHEMBL2068817 | COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1 | 93.1 |
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