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:	e5741
	Name:	Timepidium bromide
	Description:
	Labels:
	CAS:	35035-05-3
	InChi Code:	InChI=1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1

Properties

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)