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: | e6826 | |
|---|---|---|
| Name: | Ro 22-9194 | |
| Description: | ||
| Labels: | ||
| CAS: | 106134-32-1 | |
| InChi Code: | InChI=1S/C19H25N3O/c1-14-7-4-8-15(2)18(14)22(19(23)16(3)20)12-6-10-17-9-5-11-21-13-17/h4-5,7-9,11,13,16H,6,10,12,20H2,1-3H3 |
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 (Evaluation 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 (Evaluation set) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| binder |
Tab3.binders: Model for binding in ER (Evaluation set) |