SMILES
stringlengths 31
142
| EC50
float64 -4.99
1.52
|
|---|---|
Cn1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
| -2
|
Cn1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
| -2.69897
|
Cn1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
| -0.69897
|
Cn1c(C(=O)NC2CCCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
| -1.255273
|
N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
| -0.90309
|
CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
| -1.322219
|
CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
| -1.113943
|
CCCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
| -1.69897
|
N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
| -1.447158
|
O=C1C(c2ccccc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
| -2.489958
|
O=C1C(c2ccccc2)N(c2cccc(I)c2)C(=S)N1c1cccc(I)c1
| -2.663701
|
O=C1C(c2ccccc2)N(c2ccc(Br)cc2)C(=S)N1c1ccc(Br)cc1
| -3.210586
|
O=C1C(c2ccccc2)N(c2ccc(Cl)cc2)C(=S)N1c1ccc(Cl)cc1
| -3.322839
|
O=C1C(c2ccc(Br)cc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
| -3.091315
|
O=C1C(c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
| -3.047275
|
O=C1C(c2ccccc2)N(c2ccc(Br)cc2)C(=O)N1c1ccc(Br)cc1
| -2.290035
|
O=C1C(c2ccccc2)N(c2cccc(Cl)c2)C(=O)N1c1cccc(Cl)c1
| -2.971276
|
C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
| -0.380211
|
O=C(Nc1ccc(Cl)cc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
| -3.021189
|
CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
| 0.221849
|
S=C(Nc1ccc(Cl)cc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1
| -3.09691
|
O=C(Nc1ccc(Br)cc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1
| -2.69897
|
O=C(Nc1ccc(Cl)cc1)NC(c1ccc(Br)cc1)c1ccc(Br)cc1
| -2.653213
|
O=C(Nc1ccc(Br)cc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
| -2.845098
|
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
| -1.361728
|
CCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
| -1.860338
|
Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1
| -1
|
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1
| -2.800002
|
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccc2ccccc12
| -2.900001
|
Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1
| -3.7
|
O=C(Nc1ccccc1O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
| -3.100002
|
Cc1ccc(C(=O)Nc2cccc3cnccc23)cc1S(=O)(=O)N1CCCCC1
| -3.8
|
Cc1ccc(C(=O)Oc2ccccc2Br)cc1S(=O)(=O)N1CCOCC1
| -2.600003
|
COc1ccccc1OC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
| -1.800029
|
O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCC2)c1
| -2.800002
|
O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1
| -2.300008
|
O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCC2)c1
| -1.700011
|
COc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
| -2.600003
|
Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
| -1.100026
|
Cc1c(C(=O)NC2CCCc3ccccc32)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
| -1.859739
|
O=C(c1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1
| -2.894316
|
O=C(c1ccc2c(c1)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
| -2.193125
|
O=C(c1cc2c(cc1F)OC(c1ccccc1)(c1ccccc1)O2)N1CCOCC1
| -1.414973
|
O=C(c1cc2c(cc1F)OC(c1ccccc1)(c1ccccc1)O2)N1CCCCC1
| -0.079181
|
O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCC(F)(F)CC1
| -0.477121
|
O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCOCC1
| -1.041393
|
O=S(=O)(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
| -0.477121
|
O=C(c1cc2c(cc1F)OC(c1ccccc1F)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
| -0.30103
|
CO[C@H]1CCCN1C(=O)c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2
| -2.668386
|
O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCC(F)(F)CC1
| -0.30103
|
O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCOCC1
| -0.60206
|
O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCCCC1
| -0.69897
|
O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCCCC1
| -0.30103
|
COc1ccc(C2(c3ccc(Cl)cc3Cl)Oc3cc(F)c(C(=O)N4CCCCC4)cc3O2)cc1
| -0.69897
|
O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(F)cc1)O2)N1CCCCC1
| -1.857332
|
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
| -2.748188
|
Cc1ccc(C(=O)NC(C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
| -3.380211
|
Cc1ccc(C(=O)NC2C(C)CCCC2C)cc1S(=O)(=O)N1CCOCC1
| -2.732394
|
Cc1ccc(C(=O)NC(C(C)(C)C)C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
| -2.963788
|
Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
| -2.755875
|
Cc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
| -2.322219
|
Cc1ccc(C(=O)N[C@H]2CC3CC[C@@]2(C)C3(C)C)cc1S(=O)(=O)N1CCOCC1
| -2.322219
|
Cc1ccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
| -2.462398
|
Cc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1S(=O)(=O)N1CCOCC1
| -2.431364
|
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
| -2.447158
|
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1
| -2.342423
|
CCCCCCN1C(=O)/C(=N\NC(=O)Cc2ccccc2)c2ccccc21
| -2.661813
|
CCCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21
| -2.938019
|
O=C(Cc1ccccc1)N/N=C1\C(=O)N(CCC2CCCCC2)c2ccccc21
| -3.093001
|
O=C(N/N=C1\C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)c1ccccc1
| -2.952114
|
O=C(N/N=C1\C(=O)N(CC2CCCCC2)c2ccccc21)c1ccccc1
| -1.794488
|
CCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21
| -2.497068
|
CCCCCCN1C(=O)/C(=N\NC(=O)c2ccc(OC)cc2)c2ccccc21
| -2.93044
|
CCCCCCN1C(=O)/C(=N\NC(=O)OC(C)(C)C)c2ccccc21
| -2.971786
|
Fc1ccc(-c2noc(CCCCc3ccc4ncccc4c3)n2)c(Cl)c1
| -2.908485
|
Fc1ccc(-c2noc(CCCNc3ccc4ncccc4c3)n2)c(Cl)c1
| -2.672098
|
Fc1ccc(-c2noc(CCCNc3nc4ccc(Cl)cc4s3)n2)c(Cl)c1
| -3.518514
|
CC(C)(C)c1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)no1
| -2.826075
|
N#Cc1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F
| -3.113943
|
CC(C)(C)c1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)no1
| -3.20412
|
O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)nc1
| -3.447158
|
CC(C)c1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cc1
| -3.30103
|
O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nnc(N2CCCCC2)s1
| -2.324282
|
O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nc2ccc(OC(F)(F)F)cc2s1
| -3.278754
|
O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ncc(Cl)cc2c1
| -3.361728
|
CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C#N)no3)ccc21
| -2.850646
|
CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C)no3)ccc21
| -3.146128
|
CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4Cl)no3)ccc21
| -3.079181
|
COc1ccc2c(c1)N(CC1CCCCC1)C(=O)/C2=N\NC(=O)c1ccccc1
| -1.786751
|
CCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccc(OC)cc21
| -2.419956
|
CCn1c2ccccc2c2cc(NC(=O)C3(S(=O)(=O)c4ccccc4)CC3)ccc21
| -2.591065
|
Cc1ccccc1-c1nnc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)s1
| -3.217484
|
CC(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)no1
| -3.283301
|
Cc1ccc(-c2cncc(NC(=O)C(C)(C)S(=O)(=O)c3ccc(Cl)cc3)c2)s1
| -2.513883
|
CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(Cl)cc1
| -3.225309
|
CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(F)cc1
| -3.444045
|
CC(C)(C(=O)Nc1cnc2ccccc2c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
| -3.1959
|
CCc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
| -0.991226
|
Cc1c(C2=NC(=O)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1
| -1.908485
|
Cc1c(C2=NC(=S)C(C)(C)N2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
| -0.929419
|
End of preview. Expand
in Data Studio
MoleculeACE ChEMBL218 EC50
ChEMBL218 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 Cannabinoid receptor 1 target.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | regression |
| Total samples | 1031 |
| 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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