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:	CHEMBL1980995
	Name:	3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,16,19,21,23,25,27-decaen-16-ol
	Description:
	Labels:	Training
	CAS:
	InChi Code:	InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)

Properties

pKi: LRRK2 inhibition as log(1/Ki)

Value	Source or prediction
9.4	experimental value
9.631437	pls: PLS model of diverse drug-like compounds (Training set)
6.739922	bmlr: MLR model of diverse drug-like compounds (Training set)