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:	CHEMBL1969151
	Name:	1-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C19H23ClN6/c1-26(2)13-7-5-12(6-8-13)23-19-24-16(10-17(20)25-19)15-11-22-18-14(15)4-3-9-21-18/h3-4,9-13H,5-8H2,1-2H3,(H,21,22)(H,23,24,25)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.8	experimental value
7.896636	pls: PLS model of diverse drug-like compounds (Training set)
7.072396	bmlr: MLR model of diverse drug-like compounds (Training set)