Compound Detail

CHEMBL5083394

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C[C@H]1CCCN1c1c(C#N)c2c(N)ncnc2n1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5083394
Phase	Preclinical
Structure Type	MOL
InChI Key	DCOXMFDDEKIJAR-QMMMGPOBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.3

MW (Da)

1.41

ALogP

HBA

HBD

83.8

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.51

Ki 2 meas. best 6.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.87	6.77	136.0	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	5.51	5.38	3083.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	136.0	nM	6.87	Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthasc...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	212.0	nM	6.67	Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	3083.0	nM	5.51	Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	5663.0	nM	5.25	Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as s...	34184879

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

Data from ChEMBL 36 via Core Engine