Piir, G.; Sild, S.; Maran, U. Binary and multi-class classification for androgen receptor agonists, antagonists and binders. Chemosphere 2021, 262, 128313.

Compound

	ID:	e4869
	Name:	Nelfinavir mesylate
	Description:
	Labels:
	CAS:	159989-65-8
	InChi Code:	InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1

Properties

Antagonists: Activity in AR antagonist pathway

Value	Source or prediction
antagonist	experimental value
antagonist	Antagonists_model: Antagonist model (Evaluation set)

Binders: Activity in androgen receptor

Value	Source or prediction
binder	experimental value
binder	Binders_model: Binding model (Evaluation set)

MultiClass: Activity in AR agonist and antagonist pathway

Value	Source or prediction
antagonist	experimental value
antagonist	MultiClass_model: Multi-Class model (Evaluation set)