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:	CHEMBL1986943
	Name:	4-[[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C17H18ClN5O/c18-15-8-14(13-9-20-16-12(13)2-1-7-19-16)22-17(23-15)21-10-3-5-11(24)6-4-10/h1-2,7-11,24H,3-6H2,(H,19,20)(H,21,22,23)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
8.1	experimental value
7.756823	pls: PLS model of diverse drug-like compounds (Training set)
7.051002	bmlr: MLR model of diverse drug-like compounds (Training set)