Dataset Viewer
SMILES
stringlengths 30
96
| Ki
float64 -4.25
1.15
|
|---|---|
CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Cl)[C@H](c2ccccc2)O1
| -0.800029
|
Cc1cc(Br)ccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
| -1.599992
|
Cc1ccc(Cl)c(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c1
| -1.800029
|
Cc1ccc(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(C)c1
| -2.099991
|
CC1(C)OC[C@H](NC(=O)Nc2cc(Cl)ccc2Cl)[C@H](c2ccccc2)O1
| -1.800029
|
CC1(C)OC[C@H](NC(=O)Nc2ccccc2I)[C@H](c2ccccc2)O1
| -1.899985
|
CC1(C)OC[C@H](NC(=O)Nc2ccccc2Cl)[C@H](c2ccccc2)O1
| -1.899985
|
CC1(C)OC[C@H](NC(=O)Nc2ccccc2F)[C@H](c2ccccc2)O1
| -2.600003
|
COc1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
| -3.400001
|
CC1(C)OC[C@H](NC(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2)O1
| -2
|
CC(C)c1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
| -3.400001
|
CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2cccs2)[C@H](c2ccccc2)O1
| -1.700011
|
CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2ccsc2)[C@H](c2ccccc2)O1
| -1.899985
|
CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2ccccc2)[C@H](c2ccccc2)O1
| -2
|
CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2ccccc2Cl)[C@H](c2ccccc2)O1
| -1.40002
|
CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2cccnc2)[C@H](c2ccccc2)O1
| -2.500003
|
CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2cccc(Cl)c2)[C@H](c2ccccc2)O1
| -1.899985
|
CC1(C)OC[C@H](/N=C(\S)Nc2ccccc2Br)[C@H](c2ccccc2)O1
| -2.600003
|
CC1(C)OC[C@H](/N=C(\S)Nc2ccc(Cl)cc2Cl)[C@H](c2ccccc2)O1
| -2.300008
|
CC1(C)OC[C@H](NC(=O)c2ccc(Cl)cc2Cl)[C@H](c2ccccc2)O1
| -2.300008
|
CC1(C)OC[C@H](NC(=O)Oc2ccccc2Cl)[C@H](c2ccccc2)O1
| -3.199999
|
CC1(C)OC[C@H](NC(=O)Cc2ccccc2Br)[C@H](c2ccccc2)O1
| -3.199999
|
Cc1ccc(/N=C(\NC#N)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(Br)c1
| -3.100002
|
CC1(C)OC[C@H](NC(=O)Nc2ccccc2)[C@H](c2ccccc2)O1
| -2.700002
|
CC1(C)OC[C@H](NC(=O)Nc2cccc(Br)c2)[C@H](c2ccccc2)O1
| -3
|
CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)O1
| -2.400002
|
CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@H](c2ccccc2)O1
| -0.72765
|
Cn1c(CCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21
| 0.09691
|
Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21
| 0.69897
|
Cc1ccc2nc(SCC(=O)N3CCC[C@H]3C(=O)Nc3ccccc3-n3cccc3)n(C)c2c1
| 1
|
Cc1ccc2c(c1)nc(SCC(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-n1cccc1)n2C
| 1.045757
|
Cc1ccc2[nH]c(SCC(=O)N3CCC[C@H]3C(=O)Nc3ccccc3-n3cccc3)nc2c1
| 0.69897
|
O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2o1
| -0.90309
|
O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2s1
| -0.30103
|
Cn1c(CCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)nc2ccccc21
| -0.30103
|
Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-n2cccc2)nc2ccccc21
| 0.522879
|
O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
| -1.041393
|
O=C(Nc1ccccc1-c1ccccc1F)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
| -0.477121
|
COc1ccccc1-c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
| -0.30103
|
O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
| -0.778151
|
O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
| -0.477121
|
O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
| -1.041393
|
O=C(Nc1cccc(-c2ccccc2)c1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
| -2.447158
|
O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
| 0.221849
|
O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
| -2.748188
|
Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4ccccc4n3)CC2)c1
| 0.221849
|
O=C1c2cc(ccc2-n2nccn2)CCCCc2ccc3cc(ccc3c2)N2CCCN1CC2
| -1.623249
|
C=CCCCc1ccc2cc(N3CCCN(C(=O)c4cc(CC=C)ccc4-n4nccn4)CC3)ccc2c1
| -2.079181
|
Cc1ccc(-n2nccn2)c(CN2CCCN(c3ncc4ccccc4n3)CC2)c1
| -2.380211
|
O=C(C1CCCCC1)N1CCCN(c2ncc3ccccc3n2)CC1
| -2.740363
|
Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ccc4ccccc4c3)CC2)c1
| -0.30103
|
Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4cc(F)ccc4n3)CC2)c1
| 0.69897
|
Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ncc4ccccc4n2)C3)c1
| -0.352183
|
Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC2CN(c2ncc4ccccc4n2)C3)c1
| -1.041393
|
Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CC2CN3c2ncc3cc(F)ccc3n2)c1
| -2.414973
|
Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC2CCN3c2ncc3cc(F)ccc3n2)c1
| -3.544068
|
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4ccccc4n3)CC[C@H]2C)c1
| 0.443697
|
C[C@@H]1CCN(c2ncc3cc(F)ccc3n2)CCN1C(=O)c1ccccc1-n1nccn1
| 0.732828
|
C[C@@H]1CCN(c2cnc3cc(F)c(F)cc3n2)CCN1C(=O)c1ccccc1-n1nccn1
| 0.60206
|
C[C@@H]1CCN(c2ncc3c(n2)CCCC3)CCN1C(=O)c1ccccc1-n1nccn1
| 0.552842
|
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4ccccc4o3)CC[C@H]2C)c1
| -0.50515
|
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
| 0.313297
|
Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2CN(c2ncc4ccc(F)cc4n2)CC3)c1
| -0.550228
|
Cc1ccc(-n2nccn2)c(C(=O)N2CCC3CCC(C2)N3c2ncc3ccc(F)cc3n2)c1
| 0.09691
|
Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2F)n1Cc1ccco1
| -3.299999
|
Cc1cc(C)cc(N(C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c2cccnc2)c1
| -3.299999
|
Cc1occc1-c1nnc(SCC(=O)NCCc2ccccc2)n1Cc1ccco1
| -3.199999
|
Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1Cc1ccco1
| -3
|
Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)n1Cc1ccco1
| -3
|
Cc1occc1-c1nnc(SCC(=O)NN2CCc3ccccc32)n1Cc1ccco1
| -3
|
Cc1cc(C)cc(N(C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)C2CNCCN2)c1
| -2.800002
|
Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c(C)c1
| -2.700002
|
Cc1occc1-c1nnc(SCC(=O)Nc2cccc(F)c2)n1Cc1ccco1
| -2.700002
|
COc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
| -2.700002
|
Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
| -2.600003
|
Cc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)s1
| -2.600003
|
Cc1cc(C)cc(N(C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c2ccccn2)c1
| -2.600003
|
CC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
| -2.500003
|
Cc1occc1-c1nnc(SCC(=O)Nc2cccc(-c3ccc4c(c3)OCO4)c2)n1Cc1ccco1
| -2.400002
|
COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
| -2.300008
|
Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1Cc1ccco1
| -2.200002
|
Cc1occc1-c1nnc(SCC(=O)Nc2ccc(N(C)C)cc2)n1Cc1ccco1
| -2.200002
|
Cc1occc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1Cc1ccco1
| -2
|
Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)n1
| -2
|
Cc1occc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1Cc1ccco1
| -1.800029
|
Cc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
| -1.700011
|
Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1Cc1ccco1
| -1.599992
|
Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
| -1.599992
|
CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1
| -1.499962
|
COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccoc2C)n1Cc1ccco1
| -1.200029
|
Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)cc1C
| -0.40002
|
Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
| -0.200029
|
Cc1nc(C(=O)N2CCCC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1
| 0.206873
|
O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)Nc1ccccc1
| -0.700011
|
O=C(CC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)c1ccccc1
| -1.299943
|
O=C(C[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)Nc1ccccc1
| -1.499962
|
CN(C[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)C(=O)c1ccc(F)cc1
| -3.100002
|
O=C(NC[C@@H]1CCCCN1C(=O)c1ccccc1-c1ccccc1)c1ccccc1
| -1.299943
|
O=C(c1ccccc1-c1ccccc1)N1CCCC[C@H]1CCOc1ccc(F)cc1F
| 0.100015
|
O=C(c1cccc2ccccc12)N1CCCC[C@H]1CCOc1ccc(F)cc1
| -2.099991
|
End of preview. Expand
in Data Studio
MoleculeACE ChEMBL4792 Ki
ChEMBL4792 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 Orexin receptor type 2 target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 1471 |
| 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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