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: | e6199 | |
|---|---|---|
| Name: | N-(4-Methylpentan-2-yl)-N-phenylbenzene-1,4-diamine | |
| Description: | ||
| Labels: | ||
| CAS: | 61931-82-6 | |
| InChi Code: | InChI=1S/C18H24N2/c1-14(2)13-15(3)20(17-7-5-4-6-8-17)18-11-9-16(19)10-12-18/h4-12,14-15H,13,19H2,1-3H3 |
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 |
|---|---|
| antagonist |
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 |
|---|---|
| binder |
experimental value |
| binder |
Tab3.binders: Model for binding in ER (Evaluation set) |