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:	CHEMBL1979690
	Name:	5-chloro-4-N-(1H-indazol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C22H23ClN8/c1-30-8-10-31(11-9-30)18-5-2-16(3-6-18)27-22-24-14-19(23)21(28-22)26-17-4-7-20-15(12-17)13-25-29-20/h2-7,12-14H,8-11H2,1H3,(H,25,29)(H2,24,26,27,28)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.8	experimental value
7.553148	pls: PLS model of diverse drug-like compounds (Training set)
6.85049	bmlr: MLR model of diverse drug-like compounds (Training set)