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:	CHEMBL1997846
	Name:	6-chloro-N-cyclohexyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-amine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C17H18ClN5/c18-14-9-15(21-11-5-2-1-3-6-11)23-17(22-14)13-10-20-16-12(13)7-4-8-19-16/h4,7-11H,1-3,5-6H2,(H,19,20)(H,21,22,23)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.6	experimental value
6.961776	pls: PLS model of diverse drug-like compounds (Training set)
6.814709	bmlr: MLR model of diverse drug-like compounds (Training set)