Dataset Viewer
SMILES
stringlengths 22
566
| Ki
float64 -5
2
|
|---|---|
CC(=N)N1CCC(Oc2ccc3nc(CCC(=O)O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -0.113943
|
CC(=N)N1CCC(Oc2ccc3c(c2)nc(C(C)C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
| -0.30103
|
CCC(C)c1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| -0.518514
|
CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
| -3.301
|
COC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
| -4.431
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)c1
| -4.23
|
CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NC(=O)OC(C)(C)C)CC1
| -4.81
|
COC(=O)C(C)CN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
| -1.90309
|
Cc1c(F)c(Oc2cccc(C(=N)N)c2)cc(Oc2cccc(C(=N)N)c2)c1F
| -1.079181
|
Cc1c(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c2c1OC(C)(C)CC2
| -4.903
|
COC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
| -4.255
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC[C@@H]2C(=O)O)c1
| -4.58
|
CCCCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| -0.447158
|
COC(=O)CCCN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
| -1.477121
|
CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
| -4.613
|
CC(C)OC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
| -4.204
|
CC(=N)N1CCC(N(CC(N)=O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| 0.337242
|
CC(C)(C)c1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
| -3.83
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCc3ccccc32)c1
| -3.362
|
CC(=N)N1CCC(Oc2ccc3c(c2)nc(CCC(=O)O)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
| -0.770852
|
CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
| -4.079
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)c1
| -4.58
|
CNC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
| -4.78
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CC(C(=O)O)=Cc3ccccc32)c1
| -4.613
|
CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
| -4.342
|
CC(=N)N1CCC(Oc2ccc3c(c2)nc(CCC(N)=O)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
| -0.556303
|
CC(=N)N1CCC(N(CCCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -2.623249
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C=O)CC2)c1
| -4.279
|
Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCC2)cc1
| -4.881
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)O)CC2)c1
| -4.637
|
CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](C(=O)OCc3ccccc3)C2)c(C(C)C)c1
| -2.954001
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(N3CCCCC3)CC2)c1
| -4.342
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1
| -4.415
|
COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1C
| -5
|
COC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
| -3.415
|
CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
| -3.987
|
COC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
| -4.89
|
CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
| -3.362
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCc3ccccc3C2)c1
| -4.255
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)c1
| -4.544
|
CCCCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| 0.638272
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc3ccccc23)C(=O)N2CCCCC2)c1
| -4.23
|
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1
| -4.98
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)c1
| -4.699
|
COC(=O)CCCN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
| -2.477121
|
COC(=O)C(C)CN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
| -0.041393
|
CC(C)OC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
| -3.544
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(c3ccccc3)CC2)c1
| -4.431
|
CC(=N)N1CCC(N(CCCC(=O)O)c2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
| -2.568202
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)CO)CC2)c1
| -4.544
|
CNC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
| -4.881
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)OCc2ccccc2)c1
| -4.301
|
CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)c(C(C)C)c1
| -3.400001
|
CCCCOC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
| -3.491
|
COC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
| -4.663
|
CCCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| -0.653213
|
Cc1c(F)c(Oc2cccc(CN)c2)cc(Oc2cccc(C(=N)N)c2)c1F
| -3.146128
|
CN(C)C(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
| -4.38
|
COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
| -3.400001
|
CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2
| -4
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CC[C@@H]3CCCC[C@H]32)c1
| -4.114
|
CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
| -4.415
|
CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](C(=O)O)C2)c(C(C)C)c1
| -4.114
|
CC(=N)N1CCC(Oc2ccc3c(c2)ncn3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
| -0.799341
|
COC(=O)CN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
| -1.342423
|
Cc1c(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c2c1OC(C)(C)CC2
| -4.87
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)OCc2ccccc2)c1
| -3.342
|
CNC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)C1
| -3.18
|
CC(=N)N1CCC(Oc2ccc3nc(CCC(N)=O)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -0
|
CCC(C)c1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| 0.920819
|
CC(=N)N1CCC(Oc2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
| -0.792392
|
CC(=N)N1CCC(Oc2ccc3c(c2)nc(C(C)(C)C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
| -0.30103
|
CCOC(=O)CCC(=O)N(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
| -2.477121
|
COC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
| -4.63
|
COC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C)cc(C)cc2C)CC1
| -4.92
|
CC(=N)N1CCC(Oc2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| 0.568636
|
CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| -0.60206
|
CC(=N)N1CCC(N(CC(C)C(=O)O)c2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
| -1.90309
|
CCOC(=O)CCC(=O)N(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
| -2.568202
|
CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
| -4.623
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)O)c1
| -4.618
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)OC3CCCCC3)CC2)c1
| -3.881
|
CNC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
| -4.52
|
CC(=N)N1CCC(Oc2ccc3nc(C(C)C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| 1.585027
|
CN1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
| -4.477
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H](C(=O)OCc3ccccc3)C2)c1
| -3.934
|
CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc(C)cc1
| -4.602
|
COC(=O)CN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
| 0.522879
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2Cc3ccccc3C=C2C(=O)O)c1
| -4.732
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(C(=O)OCc3ccccc3)CC2)c1
| -3.908
|
Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCOCC2)cc1
| -4.716
|
CC(=N)N1CCC(N(CC(C)C(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -0.477121
|
Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)cc1
| -4.851
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCNCC2)c1
| -4.322
|
N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)c1
| -4.342
|
CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| 1.060481
|
CCCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
| 0.638272
|
CC(=N)N1CCC(N(C(=O)CCC(=O)O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
| -2.620136
|
CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CC1
| -4.15
|
COC(=O)[C@H]1[C@@H](C)CCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
| -4.556
|
End of preview. Expand
in Data Studio
MoleculeACE ChEMBL244 Ki
ChEMBL244 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 Coagulation factor x target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 3097 |
| 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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