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:	CHEMBL1974875
	Name:	5-oxo-1,2,3,4-tetrahydrothieno[3,2-e][1,4]diazepine-8-carboxylic acid
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C8H8N2O3S/c11-7-6-5(9-1-2-10-7)4(3-14-6)8(12)13/h3,9H,1-2H2,(H,10,11)(H,12,13)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
4.7	experimental value
4.518916	pls: PLS model of diverse drug-like compounds (Training set)
4.674725	bmlr: MLR model of diverse drug-like compounds (Training set)