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:	CHEMBL2007574
	Name:	4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C11H8ClN5/c12-9-4-8(16-11(13)17-9)7-5-15-10-6(7)2-1-3-14-10/h1-5H,(H,14,15)(H2,13,16,17)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.1	experimental value
6.40001	pls: PLS model of diverse drug-like compounds (Training set)
7.369154	bmlr: MLR model of diverse drug-like compounds (Training set)