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:	CHEMBL2004118
	Name:	N-(3-chloro-4-morpholin-4-ylphenyl)-4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
	Description:
	Labels:	Testing
	CAS:
	InChi Code:	InChI=1S/C18H20ClN5O/c1-2-15-13-5-6-20-17(13)23-18(22-15)21-12-3-4-16(14(19)11-12)24-7-9-25-10-8-24/h3-6,11H,2,7-10H2,1H3,(H2,20,21,22,23)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.8	experimental value
7.046808	pls: PLS model of diverse drug-like compounds (Validation set)
7.180806	bmlr: MLR model of diverse drug-like compounds (Validation set)