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:	CHEMBL2006765
	Name:	N-propyl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C18H19F3N6O/c1-2-8-23-16(28)11-3-5-12(6-4-11)25-17-26-14-13(7-9-22-14)15(27-17)24-10-18(19,20)21/h3-7,9H,2,8,10H2,1H3,(H,23,28)(H3,22,24,25,26,27)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
9.1	experimental value
8.938364	pls: PLS model of diverse drug-like compounds (Training set)
7.168779	bmlr: MLR model of diverse drug-like compounds (Training set)