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: | t860 | |
|---|---|---|
| Name: | UK-333747 | |
| Description: | ||
| Labels: | ||
| CAS: | 197077-55-7 | |
| InChi Code: | InChI=1S/C17H12Cl2N6O4/c1-29-7-11-22-23-15(8-3-2-4-24(28)6-8)25(11)14-12(19)9(18)5-10-13(14)21-17(27)16(26)20-10/h2-6H,7H2,1H3,(H,20,26)(H,21,27) |
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 |
| inactive |
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) |