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 |
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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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