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:	CHEMBL2006564
	Name:	N-[4-[[6-(cyclopropylamino)-7H-purin-2-yl]amino]phenyl]-N-ethylacetamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C18H21N7O/c1-3-25(11(2)26)14-8-6-13(7-9-14)22-18-23-16-15(19-10-20-16)17(24-18)21-12-4-5-12/h6-10,12H,3-5H2,1-2H3,(H3,19,20,21,22,23,24)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
8.9	experimental value
8.601017	pls: PLS model of diverse drug-like compounds (Training set)
7.155061	bmlr: MLR model of diverse drug-like compounds (Training set)