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: | t700 | |
|---|---|---|
| Name: | CP-100829 | |
| Description: | ||
| Labels: | ||
| CAS: | 135080-03-4 | |
| InChi Code: | InChI=1S/C14H7Cl2FN2O3S/c15-5-1-10(23-4-5)12(20)11-6-2-8(17)7(16)3-9(6)19(13(11)21)14(18)22/h1-4,11H,(H2,18,22) |
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 |
| 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) |