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:	CHEMBL2005449
	Name:	4-N-benzyl-6-chloro-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C15H15ClN6/c1-10-7-14(22-21-10)20-15-18-12(16)8-13(19-15)17-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H3,17,18,19,20,21,22)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.8	experimental value
5.890521	pls: PLS model of diverse drug-like compounds (Training set)
6.955929	bmlr: MLR model of diverse drug-like compounds (Training set)