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:	CHEMBL2007421
	Name:	5-chloro-2-N-[1-(5-fluoropyridin-2-yl)ethyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C17H19ClFN7O/c1-9(2)27-15-6-14(25-26-15)23-16-12(18)8-21-17(24-16)22-10(3)13-5-4-11(19)7-20-13/h4-10H,1-3H3,(H3,21,22,23,24,25,26)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6	experimental value
6.097525	pls: PLS model of diverse drug-like compounds (Training set)
6.763365	bmlr: MLR model of diverse drug-like compounds (Training set)