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:	CHEMBL1980763
	Name:	N-(3-chloro-4-morpholin-4-ylphenyl)-4-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C20H24ClN5O/c1-13(2)11-17-15-5-6-22-19(15)25-20(24-17)23-14-3-4-18(16(21)12-14)26-7-9-27-10-8-26/h3-6,12-13H,7-11H2,1-2H3,(H2,22,23,24,25)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.6	experimental value
7.764492	pls: PLS model of diverse drug-like compounds (Training set)
7.064271	bmlr: MLR model of diverse drug-like compounds (Training set)