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: | e3801 | |
|---|---|---|
| Name: | Penflutizide | |
| Description: | ||
| Labels: | ||
| CAS: | 1766-91-2 | |
| InChi Code: | InChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21) |
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) |