Piir, G.; Sild, S.; Maran, U. Interpretable machine learning for the identification of estrogen receptor agonists, antagonists, and binders. Chemosphere 2023.

Compound

	ID:	e6619
	Name:	Itraconazole
	Description:
	Labels:
	CAS:	84625-61-6
	InChi Code:	InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3

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)