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: | e6917 | |
|---|---|---|
| Name: | N-Phenyl-N-[1-(2-thienyl)methyl-4-piperidyl]propanamide hydrochloride | |
| Description: | ||
| Labels: | ||
| CAS: | 117332-93-1 | |
| InChi Code: | InChI=1S/C19H24N2OS/c1-2-19(22)21(16-7-4-3-5-8-16)17-10-12-20(13-11-17)15-18-9-6-14-23-18/h3-9,14,17H,2,10-13,15H2,1H3 |
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 |
| inactive |
Tab3.binders: Model for binding in ER (Evaluation set) |