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: | e5631 | |
|---|---|---|
| Name: | 4'-Piperidinylcarbonylmethoxyacetophenone | |
| Description: | ||
| Labels: | ||
| CAS: | 31188-99-5 | |
| InChi Code: | InChI=1S/C15H19NO3/c1-12(17)13-5-7-14(8-6-13)19-11-15(18)16-9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3 |
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) |