Dataset Viewer
SMILES
stringlengths 19
95
| Ki
float64 -5
1.31
|
|---|---|
CN1CCN(C2=Nc3ccccc3Nc3sc(CO)cc32)CC1
| -0.778151
|
Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
| -0.6229
|
Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1
| -1.342423
|
Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)([O-])CC1
| -1.939519
|
CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@@H](N)CO)C2)cc1
| -4.633468
|
Cc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
| -3.740363
|
CC(=O)c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(C#N)cc3)C2)cc1
| -4.146128
|
O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(F)cc3)C2)cc1)C1CC1
| -3.963788
|
CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
| -3.361728
|
CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3csc(-c4cccnc4)n3)C2)cc1
| -4.041393
|
CCc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
| -3.361728
|
CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3ccc(C#N)cc3)C2)cc1
| -4.113943
|
Cc1cccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1
| -3.819544
|
CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3cccnc3)C2)cc1
| -3.869232
|
N#Cc1cccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1
| -3.94939
|
O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccccc3F)C2)cc1)C1CC1
| -3.973128
|
O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3cccc(Cl)c3)C2)cc1)C1CC1
| -3.556303
|
O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(Cl)cc3)C2)cc1)C1CC1
| -3.39794
|
Cn1cnc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1
| -4.959041
|
O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccccc3Cl)C2)cc1)C1CC1
| -3.653213
|
O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(Br)cc3)C2)cc1)C1CC1
| -3.176091
|
O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccccc3)C2)cc1)C1CC1
| -3.959041
|
N#Cc1ccccc1S(=O)(=O)N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1
| -3.792392
|
CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)c3cnccn3)C2)cc1
| -4
|
O=C(N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1)c1csc(-c2cccnc2)n1
| -4.568202
|
N#Cc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
| -4.30103
|
O=C(c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3cccc(F)c3)C2)cc1)C1CC1
| -3.770852
|
Cc1ccccc1S(=O)(=O)N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1
| -4.20412
|
COc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
| -3.643453
|
C[C@@H]1OC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H]1c1ccc(F)c(F)c1
| -1.732394
|
CC1CCCC(C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
| -3.6
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(OC)cc3)cc2)CC1
| -2.549996
|
N#Cc1ccc(-c2ccc(OCCCN3CCCC(O)C3)cc2)cc1
| -3.89
|
N#Cc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1
| -3.51
|
CC1CCCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
| -3.54
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(C#N)cc3C)cc2)CC1
| -1.439964
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3c[nH]cn3)cc2)CC1
| -3.17
|
N#Cc1ccc(-c2ccc(OCCCN3CC4CNCC4C3)cc2)cc1
| -3.46
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
| -2.200002
|
CC1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
| -2.63
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1
| -2.640004
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3ccsc3)cc2)CC1
| -2.880001
|
CC1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
| -2.439995
|
CN[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
| -3.57
|
N#Cc1ccc(-c2ccc(OCCCN3CCCNCC3)cc2)cc1
| -3.59
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3cccc(C#N)c3)cc2)CC1
| -2.580001
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Br)cc3)cc2)CC1
| -2.26
|
N#Cc1ccc(-c2ccc(OCCCN3CCNCC3)cc2)cc1
| -3.95
|
N#Cc1ccc(-c2ccc(OCCCN3CCC(O)CC3)cc2)cc1
| -2.76
|
C[C@@]1(O)CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
| -3.59
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Cl)cc3)cc2)CC1
| -2.549996
|
N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](N)C3)cc2)cc1
| -4.14
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3ccccc3[N+](=O)[O-])cc2)CC1
| -2.209997
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3cc[nH]c3)cc2)CC1
| -2.700002
|
N#Cc1ccc(-c2ccc(OCCCN3CCC(N)CC3)cc2)cc1
| -3.55
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)CC1
| -1.909984
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3cccs3)cc2)CC1
| -2.649997
|
CN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
| -3.28
|
C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1
| -2.749999
|
CCOC(=O)N1CCN(CCCOc2ccc(-c3ccncc3)cc2)CC1
| -3.57
|
N#Cc1ccc(-c2ccc(OCCCN3CCCC3)cc2)cc1
| -3.7
|
O=C(c1ccc(F)cc1)C1CCN(CC2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1
| -0.278754
|
CN1CCN(CC2C[C@@H]3c4ccccc4Sc4ccccc4[C@H]3O2)CC1
| -0.079181
|
CN(C)CC1C[C@@H]2c3ccccc3Sc3ccccc3[C@H]2O1
| -0.633468
|
c1ccc(C2CCN(CC3C[C@@H]4c5ccccc5Sc5ccccc5[C@H]4O3)CC2)cc1
| -1.673021
|
OCCN1CCN(CC2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1
| -0.568202
|
CN(C)C[C@@H]1C[C@@H]2c3ccccc3Cc3ccccc3N2O1
| 0.19382
|
Clc1cccc(N2CCN(CC3C[C@@H]4c5ccccc5Cc5ccccc5[C@H]4O3)CC2)c1
| -2.673021
|
CN(C)CC1C[C@@H]2c3ccccc3N(C)c3ccccc3[C@H]2O1
| -0.778151
|
CN1CCN(CC2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1
| -0.477121
|
CN(C)CC1C[C@@H]2c3ccccc3OCc3ccccc3[C@H]2O1
| -0.982271
|
CN(C)CC1C[C@@H]2c3ccccc3COc3ccccc3[C@H]2O1
| -1.313867
|
c1ccc(C2CCN(CC3C[C@@H]4c5ccccc5Cc5ccccc5[C@H]4O3)CC2)cc1
| -1.472756
|
c1ccc2c(c1)Cc1ccccc1[C@H]1CC(CN3CCOCC3)O[C@H]21
| -0.372912
|
C[C@@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
| -2.94939
|
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
| -1.102427
|
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
| -0.622686
|
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
| -0.303196
|
C[C@H]1CC[C@H](C)N1CCCOc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1
| -3.37
|
CC(C1=C(CCN(C)C)Cc2cc(Cl)ccc21)c1ccccn1
| 0.090016
|
CN1CCCC1CCNc1c2c(nc3ccccc13)CCCCC2
| -3
|
C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCCCC1
| -4.196812
|
CC(C1=C(CCN(C)CCF)Cc2ccccc21)c1ccccn1
| -0.859978
|
CN(C)CCCNc1c2c(nc3ccccc13)CCCCC2
| -3.886265
|
c1ccc2c(NCCCN3CCCC3)c3c(nc2c1)CCCCC3
| -3.611192
|
CC(C1=C(CN(C)C)Cc2ccccc21)c1ccccn1
| -1.459995
|
CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
| -3.187521
|
CCOC(=O)N1CCN(CCCOc2ccc(C(=O)CC(C)C)cc2)CC1
| -2.969998
|
CCOC(=O)N1CCN(CCCOc2ccc(C(=O)Cc3ccccc3)cc2)CC1
| -2.969998
|
CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
| -2.439995
|
CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)N3CCOCC3)CC2)cc1
| -3.62
|
CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)C3CCC3)CC2)cc1
| -2.549996
|
CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3cccc(C)c3)cc2)CC1
| -2.580001
|
CCCCCC(=O)c1ccc(OCCCN2CCN(S(=O)(=O)C(C)C)CC2)cc1
| -4.05
|
CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)CCC)CC2)cc1
| -2.939998
|
CCCCCC(=O)c1ccc(OCCCN2CCN(CCCC)CC2)cc1
| -2.819998
|
CCCCCC(=O)c1ccc(OCCCN2CCN(Cc3nccs3)CC2)cc1
| -1.780029
|
CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(F)cc3)cc2)CC1
| -2.320001
|
CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccccc3)CC2)cc1
| -2.459995
|
CCCCCC(=O)c1ccc(OCCCN2CCN(CC3CC3)CC2)cc1
| -3.35
|
End of preview. Expand
in Data Studio
MoleculeACE ChEMBL231 Ki
ChEMBL231 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 Histamine h1 receptor target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 973 |
| 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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