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:	CHEMBL1081312
	Name:	1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.2	experimental value
7.569754	pls: PLS model of diverse drug-like compounds (Training set)
7.749637	bmlr: MLR model of diverse drug-like compounds (Training set)