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:	CHEMBL2007559
	Name:	N-propyl-4-[[4-(2,2,2-trifluoroethylamino)thieno[3,2-d]pyrimidin-2-yl]amino]benzamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C18H18F3N5OS/c1-2-8-22-16(27)11-3-5-12(6-4-11)24-17-25-13-7-9-28-14(13)15(26-17)23-10-18(19,20)21/h3-7,9H,2,8,10H2,1H3,(H,22,27)(H2,23,24,25,26)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.4	experimental value
8.071527	pls: PLS model of diverse drug-like compounds (Training set)
6.622382	bmlr: MLR model of diverse drug-like compounds (Training set)