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:	CHEMBL101311
	Name:	1-[4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.9	experimental value
5.962999	pls: PLS model of diverse drug-like compounds (Training set)
6.789974	bmlr: MLR model of diverse drug-like compounds (Training set)