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: | e7348 | |
|---|---|---|
| Name: | 4H-Pyrrolo[2,3-d]pyrimidin-4-one, 3,7-dihydro-5-(1-piperidinylmethyl)- | |
| Description: | ||
| Labels: | ||
| CAS: | 902261-63-6 | |
| InChi Code: | InChI=1S/C12H16N4O/c17-12-10-9(6-13-11(10)14-8-15-12)7-16-4-2-1-3-5-16/h6,8H,1-5,7H2,(H2,13,14,15,17) |
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) |