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:	CHEMBL1996702
	Name:	N-[3-(dimethylamino)propyl]-9-(4-hydroxy-3-methoxyphenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C26H28N4O4/c1-30(2)12-4-11-27-25(32)18-6-9-20-22(14-18)29-26(33)19-8-5-16(13-21(19)28-20)17-7-10-23(31)24(15-17)34-3/h5-10,13-15,28,31H,4,11-12H2,1-3H3,(H,27,32)(H,29,33)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
5.7	experimental value
5.886962	pls: PLS model of diverse drug-like compounds (Training set)
6.148074	bmlr: MLR model of diverse drug-like compounds (Training set)