Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2023.
Compound
| ID: | t1064 | |
|---|---|---|
| Name: | Triisodecyl trimellitate | |
| Description: | ||
| Labels: | ||
| CAS: | 36631-30-8 | |
| InChi Code: | InChI=1S/C39H66O6/c1-31(2)22-16-10-7-13-19-27-43-37(40)34-25-26-35(38(41)44-28-20-14-8-11-17-23-32(3)4)36(30-34)39(42)45-29-21-15-9-12-18-24-33(5)6/h25-26,30-33H,7-24,27-29H2,1-6H3 |
Properties
er_ago: Activity in ER agonist pathway
| Value | Source or prediction |
|---|---|
| inactive |
experimental value |
| agonist |
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 |
| binder |
Tab3.binders: Model for binding in ER (Test set) |