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:	CHEMBL1983980
	Name:	2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(hydroxymethyl)phenyl]-1,3-thiazole-4-carboxylic acid
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C28H22N4O4S2/c33-15-16-8-10-18(11-9-16)24-23(26(35)36)30-28(38-24)32-13-12-17-4-3-5-19(20(17)14-32)25(34)31-27-29-21-6-1-2-7-22(21)37-27/h1-11,33H,12-15H2,(H,35,36)(H,29,31,34)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.2	experimental value
6.350641	pls: PLS model of diverse drug-like compounds (Training set)
5.90646	bmlr: MLR model of diverse drug-like compounds (Training set)