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: | e4178 | |
|---|---|---|
| Name: | Rolicyprine | |
| Description: | ||
| Labels: | ||
| CAS: | 2829-19-8 | |
| InChi Code: | InChI=1S/C14H16N2O2/c17-13-7-6-11(15-13)14(18)16-12-8-10(12)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,17)(H,16,18) |
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 |
| inactive |
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) |