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:	CHEMBL1996646
	Name:	6-chloro-2-N-cyclohexyl-4-N-[(2,6-dimethoxyphenyl)methyl]quinazoline-2,4-diamine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C23H27ClN4O2/c1-29-20-9-6-10-21(30-2)18(20)14-25-22-17-13-15(24)11-12-19(17)27-23(28-22)26-16-7-4-3-5-8-16/h6,9-13,16H,3-5,7-8,14H2,1-2H3,(H2,25,26,27,28)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.9	experimental value
5.473399	pls: PLS model of diverse drug-like compounds (Training set)
6.004616	bmlr: MLR model of diverse drug-like compounds (Training set)