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:	CHEMBL1997611
	Name:	ethyl 8-acetamido-1-methyl-7-nitro-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C16H15N5O6/c1-4-27-16(24)13-7(2)20-11-5-10(17-8(3)22)12(21(25)26)6-9(11)18-15(23)14(20)19-13/h5-6H,4H2,1-3H3,(H,17,22)(H,18,23)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.7	experimental value
5.689547	pls: PLS model of diverse drug-like compounds (Training set)
6.17082	bmlr: MLR model of diverse drug-like compounds (Training set)