SMILES stringlengths 13 526 | Ki float64 -6.39 2 |
|---|---|
CC(=N)N1CCC(Oc2ccc3nc(CCC(=O)O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 | -3.426511 |
CC(=N)N1CCC(Oc2ccc3c(c2)nc(C(C)C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1 | -2.939519 |
CCC(C)c1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1 | -3.361728 |
COC(=O)C(C)CN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1 | -3.69897 |
CCCCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1 | -3.30103 |
COC(=O)CCCN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1 | -3.778151 |
Cc1ccc(C)c(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)c1 | -1.60206 |
CC(=N)N1CCC(N(CC(N)=O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 | -2.690196 |
Nc1cc[n+](Cc2ccc(OC(CCc3ccccc3)c3ccccc3)cc2)cc1 | -2.20412 |
CC(=N)N1CCC(N(CCCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 | -3.69897 |
c1ccc(COc2ccc(CCNc3ccncc3)cc2)cc1 | -3.897627 |
CCCCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1 | -2.361728 |
c1ccc(COc2ccc(CNc3ccncc3)cc2)cc1 | -3.672098 |
COC(=O)CCCN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1 | -3.663701 |
COC(=O)C(C)CN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1 | -2.477121 |
CC(=N)N1CCC(N(CCCC(=O)O)c2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1 | -3.69897 |
CCCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1 | -3.380211 |
COC(=O)CN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1 | -3.431364 |
CC(=N)N1CCC(Oc2ccc3nc(CCC(N)=O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 | -2.770852 |
NC(C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1 | -2.041393 |
CCC(C)c1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1 | -2.20412 |
CC(=N)N1CCC(Oc2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1 | -3.591065 |
CC(=N)N1CCC(Oc2ccc3c(c2)nc(C(C)(C)C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1 | -2.977724 |
CCOC(=O)CCC(=O)N(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1 | -3.662758 |
CC(=N)N1CCC(Oc2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 | -2.361728 |
CC(=N)N1CCC(N(CC(C)C(=O)O)c2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1 | -3.69897 |
CCOC(=O)CCC(=O)N(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1 | -3.69897 |
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N | -1.130334 |
NC(C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1)C(c1ccccc1)c1ccccc1 | -1.845098 |
CC(=N)N1CCC(Oc2ccc3nc(C(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 | -1.50515 |
COC(=O)CN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1 | -1.991226 |
Nc1cc[n+](Cc2ccc(OCc3ccccc3)cc2)cc1 | -2.845098 |
Nc1cc[n+](Cc2ccc(OC(c3ccccc3)c3ccccc3)cc2)cc1 | -1.763428 |
CC(=N)N1CCC(N(CC(C)C(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 | -2.812913 |
CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1 | -1.778151 |
CCCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1 | -1.845098 |
CC(=N)N1CCC(N(C(=O)CCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 | -3.69897 |
CC(=N)N1CCC(Oc2ccc3ncn(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 | -2.908485 |
CC(=N)N1CCC(Oc2ccc3nc(C(C)(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1 | -1.681241 |
c1ccc(C(Oc2ccc(CNc3ccncc3)cc2)c2ccccc2)cc1 | -3.113943 |
C[C@H]1CNc2cc(S(=O)(=O)N[C@H](CCCNC(=N)N)C(=O)N3CCCCC3C(=O)O)ccc2C1 | -1.278754 |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | -4.113943 |
N=C(N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1 | -0.787106 |
O=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccccc1 | -2.484774 |
CC(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O | -1.414973 |
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O | 0.39794 |
CC(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)B(O)O | -0.518514 |
CC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)NC(CCCN=C(N)N)B(O)O | -0.633468 |
COc1ccc(C(=O)OC[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 | -4.146128 |
CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O | 1.38934 |
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1 | -0.963788 |
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc(C)c2)c1 | -0.778151 |
N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CCc2ccccc2)cc1 | -4.518514 |
COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCC/C=N/N=C(N)N)c1 | -3.113943 |
Cc1cc(OCC2(/C=N/N=C(N)N)CC2)cc(OS(=O)(=O)c2ccccc2C#N)c1 | -1.60206 |
COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1 | -3.477121 |
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc3cccnc23)c1 | -0.672098 |
Cc1cc(OCCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1 | -1.113943 |
N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1 | -4.041393 |
N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CC2CCCCC2)cc1 | -4 |
N=C(N)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 | -1.079181 |
C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1 | -2.021189 |
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccnc2)c1 | -1.556303 |
N=C(N)c1ccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1 | -4.20412 |
CC(C)c1cc(S(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(C(=N)N)cc2)cc(C(C)C)c1C(C)C | -4.176091 |
CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1 | -3.60206 |
COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCC/C=N/N=C(N)N)c1 | -1.041393 |
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1 | -4.838849 |
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1 | -1.30103 |
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C(F)(F)F)c1 | -0.643453 |
CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccc(C(=N)N)cc1 | -1.69897 |
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc3ccccc23)c1 | -1.643453 |
COc1cc(CCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1 | -2.995635 |
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2C#N)c1 | -0.959041 |
N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)/C=C/c2ccccc2)cc1 | -4.176091 |
Cc1cc(OCC/C=N/N=C(N)N)cc(OCc2ccccc2C(F)(F)F)c1 | -2.623249 |
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1 | -0.973128 |
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1 | -0.919078 |
N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 | -4.113943 |
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2OC(F)(F)F)c1 | -1.041393 |
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(CNC=O)nc3Cc3ccccc3)O[C@@H]1C2 | -1.518514 |
CC1(C)CNc2c(cc(CO)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1 | -1.80618 |
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(CS(C)(=O)=O)nc3Cc3ccccc3)O[C@@H]1C2 | -1.041393 |
Nc1ncc2c(n1)CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1)C2 | -4.11059 |
CC1(C)CNc2c(cc(CCO)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1 | -1.591065 |
N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccc(Cl)c(Cl)c2)C(=O)c2nccs2)C1 | -0.90309 |
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(CO)nc3Cc3ccccc3)O[C@@H]1C2 | -1.924279 |
Cc1cc(OCCN(C)c2ccncc2)cc(OS(=O)(=O)c2ccccc2Cl)c1 | -1.243038 |
N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1 | -2.838849 |
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(-c4cccc([N+](=O)[O-])c4)nc3Cc3ccccc3)O[C@@H]1C2 | -1.929419 |
CC1(C)CNc2c(cc(CCC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)cc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1 | -1.755875 |
N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2cccc(Cl)c2)C(=O)c2nccs2)C1 | -1.30103 |
COC(=O)Cc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1 | -1.929419 |
O=C(O)CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1 | -2.447158 |
N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)N2CCCC2)C1 | -2.113943 |
CNC(=O)OCc1cc2c(c(S(=O)(=O)N[C@@H](Cc3nc4ccccc4s3)C(=O)N3CCC(CCF)CC3)c1)NCC(C)(C)C2 | -1.886491 |
N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCNc1ccncc1 | -3.612784 |
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(-c4ccccc4)nc3Cc3ccccc3)O[C@@H]1C2 | -2.238046 |
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(CNS(=O)(=O)C(F)(F)F)nc3Cc3ccccc3)O[C@@H]1C2 | -2.322219 |
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3nc(CC#N)nc3Cc3cccc([N+](=O)[O-])c3)O[C@@H]1C2 | -0.255273 |
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MoleculeACE ChEMBL204 Ki
ChEMBL204 dataset, originally part of ChEMBL database [1], processed in MoleculeACE [2] for activity cliff evaluation. It is intended to be use through scikit-fingerprints library.
The task is to predict the inhibitor constant (Ki) of molecules against the Prothrombin target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 2754 |
| Recommended split | activity_cliff |
| Recommended metric | RMSE |
References
[1] B. Zdrazil et al., “The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods,” Nucleic Acids Research, vol. 52, no. D1, Nov. 2023, doi: https://doi.org/10.1093/nar/gkad1004.
[2] D. van Tilborg, A. Alenicheva, and F. Grisoni, “Exposing the Limitations of Molecular Machine Learning with Activity Cliffs,” Journal of Chemical Information and Modeling, vol. 62, no. 23, pp. 5938–5951, Dec. 2022, doi: https://doi.org/10.1021/acs.jcim.2c01073.
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