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:	CHEMBL1983575
	Name:	1-[(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]-3-phenylurea
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C14H11Br2N3O2/c15-11-6-9(7-12(16)13(11)20)8-17-19-14(21)18-10-4-2-1-3-5-10/h1-8,17H,(H2,18,19,21)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
7.2	experimental value
6.568191	pls: PLS model of diverse drug-like compounds (Training set)
5.877765	bmlr: MLR model of diverse drug-like compounds (Training set)