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:	CHEMBL2001149
	Name:	2-[4-[4-(6-hydroxy-1H-benzimidazol-2-yl)phenyl]sulfanylphenyl]-3H-benzimidazol-5-ol
	Description:
	Labels:	Testing
	CAS:
	InChi Code:	InChI=1S/C26H18N4O2S/c31-17-5-11-21-23(13-17)29-25(27-21)15-1-7-19(8-2-15)33-20-9-3-16(4-10-20)26-28-22-12-6-18(32)14-24(22)30-26/h1-14,31-32H,(H,27,29)(H,28,30)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.3	experimental value
6.86725	pls: PLS model of diverse drug-like compounds (Validation set)
6.101623	bmlr: MLR model of diverse drug-like compounds (Validation set)