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:	CHEMBL1996510
	Name:	3-(1H-indol-3-yl)-4-(2-piperazin-1-ylquinazolin-4-yl)pyrrole-2,5-dione
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C24H20N6O2/c31-22-19(16-13-26-17-7-3-1-5-14(16)17)20(23(32)29-22)21-15-6-2-4-8-18(15)27-24(28-21)30-11-9-25-10-12-30/h1-8,13,25-26H,9-12H2,(H,29,31,32)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.4	experimental value
5.797885	pls: PLS model of diverse drug-like compounds (Training set)
6.828641	bmlr: MLR model of diverse drug-like compounds (Training set)