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: | e6850 | |
|---|---|---|
| Name: | Dimethyl(2-phenoxyethyl)-2-thenylammonium iodide | |
| Description: | ||
| Labels: | ||
| CAS: | 109732-56-1 | |
| InChi Code: | InChI=1S/C15H20NOS/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3/q+1 |
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) |