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:	CHEMBL1967998
	Name:	5-chloro-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C23H25ClN8/c1-2-31-9-11-32(12-10-31)19-6-3-17(4-7-19)28-23-25-15-20(24)22(29-23)27-18-5-8-21-16(13-18)14-26-30-21/h3-8,13-15H,2,9-12H2,1H3,(H,26,30)(H2,25,27,28,29)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.5	experimental value
7.513464	pls: PLS model of diverse drug-like compounds (Training set)
6.84825	bmlr: MLR model of diverse drug-like compounds (Training set)