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:	CHEMBL565612
	Name:	3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.9	experimental value
5.690784	pls: PLS model of diverse drug-like compounds (Training set)
6.820689	bmlr: MLR model of diverse drug-like compounds (Training set)