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:	CHEMBL592030
	Name:	5-(3-aminopropyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C24H21N7S/c25-6-3-7-31-13-18(23-19(31)12-27-24(26)29-23)15-8-16-11-28-30-22(16)17(9-15)21-10-14-4-1-2-5-20(14)32-21/h1-2,4-5,8-13H,3,6-7,25H2,(H,28,30)(H2,26,27,29)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.6	experimental value
6.654149	pls: PLS model of diverse drug-like compounds (Training set)
7.339404	bmlr: MLR model of diverse drug-like compounds (Training set)