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: | e7349 | |
|---|---|---|
| Name: | 3,7-Bis(3,4-dimethoxyphenyl)tetrahydro-1H,5H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,5-dithione | |
| Description: | ||
| Labels: | ||
| CAS: | 907169-79-3 | |
| InChi Code: | InChI=1S/C20H22N4O4S2/c1-25-13-7-5-11(9-15(13)27-3)17-21-19(29)24-18(22-20(30)23(17)24)12-6-8-14(26-2)16(10-12)28-4/h5-10,17-18H,1-4H3,(H,21,29)(H,22,30) |
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) |