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:	CHEMBL1984760
	Name:	N-propyl-4-[[4-(3,3,3-trifluoropropyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C19H20F3N5O/c1-2-10-24-17(28)12-3-5-13(6-4-12)25-18-26-15(7-9-19(20,21)22)14-8-11-23-16(14)27-18/h3-6,8,11H,2,7,9-10H2,1H3,(H,24,28)(H2,23,25,26,27)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.3	experimental value
8.049964	pls: PLS model of diverse drug-like compounds (Training set)
7.013532	bmlr: MLR model of diverse drug-like compounds (Training set)