Compound Detail

CHEMBL5091819

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Cc1nn(CC(C)(C)O)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5091819
Phase	Preclinical
Structure Type	MOL
InChI Key	GQYDPXASLMVZNK-GFCCVEGCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.5

MW (Da)

2.43

ALogP

HBA

HBD

133.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	7.38	6.9975	42.0	4

Parameter	Value	Units	Species
CL	50.0	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	42.0	nM	7.38	Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	49.0	nM	7.31	Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as s...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	180.0	nM	6.75	Inhibition of LRRK2-pSer935 in LRRK2 G2019S mutant expressing human HEK293 cells...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	280.0	nM	6.55	Inhibition of LRRK2-pSer935 in LRRK2 WT expressing human HEK293 cells and measur...	34184879

PubMed	DOI	Target Context	# Activities
34184879	10.1021/acs.jmedchem.1c00720	Leucine-rich repeat serine/threonine-protein kinase 2	4
34184879	10.1021/acs.jmedchem.1c00720	ADMET	3

Data from ChEMBL 36 via Core Engine