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: | e4942 | |
|---|---|---|
| Name: | Tetronic 701 | |
| Description: | ||
| Labels: | ||
| CAS: | 11111-34-5 | |
| InChi Code: | InChI=1S/C22H48N2O8/c1-19(29-11-7-25)15-23(16-20(2)30-12-8-26)5-6-24(17-21(3)31-13-9-27)18-22(4)32-14-10-28/h19-22,25-28H,5-18H2,1-4H3 |
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) |