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:	CHEMBL1975927
	Name:	7-(4-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C22H22N4O4/c1-27-17-7-5-16(6-8-17)26-10-9-14-13-23-22(25-21(14)26)24-15-11-18(28-2)20(30-4)19(12-15)29-3/h5-13H,1-4H3,(H,23,24,25)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.6	experimental value
7.753497	pls: PLS model of diverse drug-like compounds (Training set)
7.051559	bmlr: MLR model of diverse drug-like compounds (Training set)