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:	CHEMBL1973720
	Name:	4-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C17H19ClN6/c18-15-8-14(13-9-21-16-12(13)2-1-7-20-16)23-17(24-15)22-11-5-3-10(19)4-6-11/h1-2,7-11H,3-6,19H2,(H,20,21)(H,22,23,24)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
8.7	experimental value
7.92891	pls: PLS model of diverse drug-like compounds (Training set)
7.00475	bmlr: MLR model of diverse drug-like compounds (Training set)