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:	CHEMBL1981047
	Name:	N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
6.1	experimental value
6.292595	pls: PLS model of diverse drug-like compounds (Training set)
6.426442	bmlr: MLR model of diverse drug-like compounds (Training set)