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:	CHEMBL458997
	Name:	2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
8.6	experimental value
9.051578	pls: PLS model of diverse drug-like compounds (Training set)
6.740219	bmlr: MLR model of diverse drug-like compounds (Training set)