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:	CHEMBL1970352
	Name:	ethyl 5-hydroxy-1-(4-iodophenyl)-2-methylbenzo[g]indole-3-carboxylate
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C22H18INO3/c1-3-27-22(26)20-13(2)24(15-10-8-14(23)9-11-15)21-17-7-5-4-6-16(17)19(25)12-18(20)21/h4-12,25H,3H2,1-2H3

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.6	experimental value
5.822701	pls: PLS model of diverse drug-like compounds (Training set)
6.403759	bmlr: MLR model of diverse drug-like compounds (Training set)