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:	CHEMBL1966175
	Name:	3-(4-methyl-3-{1,5,7,11-tetraazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl}piperidin-1-yl)-3-oxopropanenitrile
	Description:
	Labels:	Testing
	CAS:
	InChi Code:	InChI=1S/C17H18N6O/c1-11-4-7-22(15(24)2-5-18)10-13(11)17-21-9-12-8-20-16-14(23(12)17)3-6-19-16/h3,6,8-9,11,13,19H,2,4,7,10H2,1H3

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.5	experimental value
6.688593	pls: PLS model of diverse drug-like compounds (Validation set)
6.644851	bmlr: MLR model of diverse drug-like compounds (Validation set)