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: | e7109 | |
|---|---|---|
| Name: | 4-{2-Oxo-2-[3-(trifluoromethyl)phenyl]ethyl}benzonitrile | |
| Description: | ||
| Labels: | ||
| CAS: | 146653-56-7 | |
| InChi Code: | InChI=1S/C16H10F3NO/c17-16(18,19)14-3-1-2-13(9-14)15(21)8-11-4-6-12(10-20)7-5-11/h1-7,9H,8H2 |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| agonist |
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) |