SMILES stringlengths 29 143 | EC50 float64 -4.96 0.52 |
|---|---|
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | -3.477121 |
C[C@H](CCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)CC1[C@@H](C)[C@H]3O | -2.875061 |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | -3.477121 |
CCC[C@@H]1C2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]2[C@@H]1O | -3.045323 |
CC(C)c1onc(-c2c(Cl)cccc2Br)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 | -1.079181 |
Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1/C=C/c1cccc(C(=O)O)c1 | -1.672098 |
CCc1onc(Cc2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 | -1.778151 |
CCc1onc(-c2c(F)cccc2C(F)(F)F)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 | -1.732394 |
Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc(C)c1/C=C/c1ccc(C(=O)O)cc1 | -1.568202 |
Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C)cc(C)c1/C=C/c1cccc(C(=O)O)c1 | -1.845098 |
Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc(C)c1/C=C/c1cccc(C(=O)O)c1 | -2 |
CCc1onc(-c2ccccc2OC(F)(F)F)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1 | -1.681241 |
CCc1onc(-c2c(Cl)cccc2Cl)c1COc1cc(C)c(/C=C/c2ccc(C(=O)O)cc2)c(C)c1 | -2 |
C=CC[C@@H]1C2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]2[C@@H]1O | -2.681241 |
C[C@H](CCC(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)CC1[C@@H](CCO)[C@H]3O | -4.786396 |
C#CC[C@@H]1C2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]2[C@@H]1O | -2.732394 |
CO[C@@H]1C2C[C@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]2[C@@H]1O | -4.168203 |
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3O | -3.113943 |
C[C@@H](C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O)[C@H](O)CC(=O)O | -4.520876 |
C[C@H](CCN)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O | -3.985875 |
CCOC(=O)NCC[C@@H](C)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O | -3.434569 |
C[C@H](CCCOS(=O)(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O | -3.777427 |
C[C@H](CCCS(=O)(=O)O)C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O | -3.658011 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(Cl)cccc3Cl)cc2)C(=O)C(C)C)c1 | -2.290035 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C(=O)C2CCCCC2)c1 | -3.167317 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)C(=O)C(C)C)c1 | -3.290035 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(C(F)(F)F)c3)cc2)C(=O)C(C)C)c1 | -2.426511 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(C(F)(F)F)c3)cc2)C(=O)NC(C)C)c1 | -2.969416 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(F)cccc3F)cc2)C(=O)C(C)C)c1 | -2.033424 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3F)cc2)C(=O)C2CCCCC2)c1 | -1.80618 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3F)cc2)C(=O)NC(C)C)c1 | -2.634477 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(C)cc(C)cc3C)cc2)C(=O)C(C)C)c1 | -2.173186 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(C)cc(C)cc3C)cc2)C(=O)NC(C)C)c1 | -2.634477 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(F)c3)cc2)C(=O)C2CCCCC2)c1 | -1.934498 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(F)c3)cc2)C(=O)C(C)C)c1 | -1.851258 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(F)cc3)cc2)C(=O)C(C)C)c1 | -2.079181 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(F)cc3)cc2)C(=O)NC(C)C)c1 | -2.541579 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccn3)cc2)C(=O)C2CCCCC2)c1 | -2.489958 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccn3)cc2)C(=O)C(C)C)c1 | -2.491362 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3scnc3C)cc2)C(=O)C2CCCCC2)c1 | -2.356026 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3scnc3C)cc2)C(=O)C(C)C)c1 | -2.357935 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(F)c(F)c3)cc2)C(=O)C2CCCCC2)c1 | -1.857332 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(SC)cc3)cc2)C(=O)C(C)C)c1 | -1.70757 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)C2CCCCC2)c1 | -1.888236 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)NC(C)C)c1 | -3.136721 |
CCOc1cccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)OC)c3)cc2)c1 | -2.167317 |
CCOc1cccc(-c2ccc(CN(C(=O)C(C)C)c3cccc(/C=C/C(=O)OC)c3)cc2)c1 | -2.238046 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC)cc3)cc2)C(=O)C2CCCCC2)c1 | -1.94939 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC)cc3)cc2)C(=O)C(C)C)c1 | -1.986772 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(Cl)c3)cc2)C(=O)C2CCCCC2)c1 | -1.973128 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(Cl)c3)cc2)C(=O)C(C)C)c1 | -1.886491 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C)cc3)cc2)C(=O)C(C)C)c1 | -2.071882 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C)cc3)cc2)C(=O)NC(C)C)c1 | -2.652246 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(C)c3)cc2)C(=O)C2CCCCC2)c1 | -2.037426 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(C)c3)cc2)C(=O)C(C)C)c1 | -2.212188 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cc(Cl)ccc3OC)cc2)C(=O)C(C)C)c1 | -2.354108 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)C(=O)C2CCCCC2)c1 | -1.579784 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)C(=O)C(C)C)c1 | -1.279325 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)C(=O)NC(C)C)c1 | -1.982271 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)C2CCCCC2)c1 | -1.819544 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)C(C)C)c1 | -2.340444 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)C(=O)C(C)C)c1 | -2.392697 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)C2CCCCC2)c1 | -1.886491 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)C(C)C)c1 | -1.977724 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1 | -1.39794 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C(C)C)c1 | -1.755875 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)NC(C)C)c1 | -2.209515 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)C(=O)C2CCCCC2)c1 | -2.120574 |
COC/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1 | -2.385606 |
CCOC/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)C2CCCCC2)c1 | -2.342423 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)c2ccccc2)c1 | -2.372912 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)c2ccco2)c1 | -2.311754 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2)C(=O)NC(C)C)c1 | -2.326336 |
COC(=O)/C=C/c1cccc(N(C(=O)C2CCCCC2)c2ccc3ccccc3c2)c1 | -2.832509 |
COC(=O)/C=C/c1cccc(N(Cc2ccc3c(c2OC)OC(C)(C)C=C3)C(=O)C2CCCCC2)c1 | -2.553883 |
COC(=O)/C=C/c1cccc(N(Cc2ccc3c(c2OC)OC(C)(C)C2C3C2(Cl)Cl)C(=O)c2ccccc2)c1 | -2.522444 |
COC/C=C/c1ccc(CN(C(=O)C2CCCCC2)c2cccc(/C=C/C(=O)OC)c2)cc1 | -2.367356 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(C(C)=O)c3)cc2)C(=O)C2CCCCC2)c1 | -2.356026 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(SC)cc3)cc2)C(=O)C2CCCCC2)c1 | -1.838849 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C)s3)cc2)C(=O)C2CCCCC2)c1 | -2.313867 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(C(C)=O)s3)cc2)C(=O)C2CCCCC2)c1 | -2.40824 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(OC)cc3)cc2)C(=O)C2CCCCC2)c1 | -2.318063 |
CC(C)(C)OC(=O)/C=C/c1ccc(CN(C(=O)C2CCCCC2)c2cccc(/C=C/C(=O)OC(C)(C)C)c2)cc1 | -3 |
COC(=O)/C=C/c1cccc(N(Cc2cc(OC)cc(OC)c2)C(=O)C2CCCCC2)c1 | -2.781238 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)O)cc2)C(=O)C2CCCCC2)c1 | -3 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/C(=O)OC(C)(C)C)cc2O)C(=O)C2CCCCC2)c1 | -3 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(Cl)cccc3Cl)cc2)C(=O)C2CCCCC2)c1 | -2.178056 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(Cl)c3)cc2)C(=O)C2CCCCC2)c1 | -2.218746 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(Cl)c3)cc2)C(=O)C(C)C)c1 | -2.212427 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3F)cc2)C(=O)C(C)C)c1 | -1.847542 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)C(C)C)c1 | -1.811474 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(F)c3)cc2)C(=O)NC(C)C)c1 | -2.669661 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(F)cc3)cc2)C(=O)C2CCCCC2)c1 | -2.26859 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)C(C)C)c1 | -1.858657 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(Cl)c3)cc2)C(=O)NC(C)C)c1 | -3.148069 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(C)c3)cc2)C(=O)NC(C)C)c1 | -3.121931 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cc(Cl)ccc3OC)cc2)C(=O)C2CCCCC2)c1 | -2.368677 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)C(=O)C(C)C)c1 | -2.110287 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)C2CCCCC2)c1 | -2.420805 |
COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC(F)(F)F)c3)cc2)C(=O)C2CCCCC2)c1 | -2.621628 |
End of preview. Expand in Data Studio
MoleculeACE ChEMBL2047 EC50
ChEMBL2047 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 half maximal effective concentration (EC50) of molecules against the Bile acid receptor target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 631 |
| 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.
- Downloads last month
- 98