Kahn, I.; Lomaka, A.; Karelson, M. Topological Fingerprints as an Aid in Finding Structural Patterns for LRRK2 Inhibition. Mol. Inf. 2014, 33, 269-275.

Compound

	ID:	CHEMBL1994318
	Name:	N-(3-aminopropyl)-3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]-N-propan-2-ylbenzamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C31H38N6O2/c1-21(2)36(18-10-17-32)29(38)23-13-8-14-24(19-23)37-28(20-27(35-37)31(3,4)5)34-30(39)33-26-16-9-12-22-11-6-7-15-25(22)26/h6-9,11-16,19-21H,10,17-18,32H2,1-5H3,(H2,33,34,39)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.7	experimental value
5.79203	pls: PLS model of diverse drug-like compounds (Training set)
5.846084	bmlr: MLR model of diverse drug-like compounds (Training set)