Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2024, 347, 140671.
Compound
| ID: | t871 | |
|---|---|---|
| Name: | UK-337312 | |
| Description: | ||
| Labels: | ||
| CAS: | 203942-49-8 | |
| InChi Code: | InChI=1S/C33H39Cl2F6N2O/c1-42(30(44)24-17-26(32(36,37)38)20-27(18-24)33(39,40)41)21-23(22-7-8-28(34)29(35)19-22)9-13-43-14-10-31(11-15-43,12-16-43)25-5-3-2-4-6-25/h7-8,17-20,23,25H,2-6,9-16,21H2,1H3/q+1 |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.agonists: Model for ER activity on agonists pathway (Test set) |
er_ant: Activity in ER antagonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| antagonist |
Tab3.antagonists: Model for ER activity on antagonists pathway (Test set) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.binders: Model for binding in ER (Test set) |