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: | e3698 | |
|---|---|---|
| Name: | N,N'-Penta-1,3-dien-1-yl-5-ylidenedianiline hydrochloride | |
| Description: | ||
| Labels: | ||
| CAS: | 1497-49-0 | |
| InChi Code: | InChI=1S/C17H16N2/c1-4-10-16(11-5-1)18-14-8-3-9-15-19-17-12-6-2-7-13-17/h1-8,10-15H,9H2/b8-3+,18-14+,19-15+ |
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) |