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: | t829 | |
|---|---|---|
| Name: | CJ-013790 | |
| Description: | ||
| Labels: | ||
| CAS: | 179465-71-5 | |
| InChi Code: | InChI=1S/C18H17FN2O4/c19-12-4-7-14(8-5-12)24-15-2-1-3-16(11-15)25-17-9-6-13(10-17)21(23)18(20)22/h1-9,11,13,17,23H,10H2,(H2,20,22) |
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 (Test 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 (Test set) |
er_bin: Binding activity in estrogen receptor
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| inactive |
Tab3.binders: Model for binding in ER (Test set) |