Compound Detail

CHEMBL5086513

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5086513
Phase	Preclinical
Structure Type	MOL
InChI Key	DCOXMFDDEKIJAR-MRVPVSSYSA-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 7.96

Ki 2 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	9.4	9.275	0.4	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	7.96	7.89	11.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	0.4	nM	9.4	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	=	0.7	nM	9.15	Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	11.0	nM	7.96	Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	15.0	nM	7.82	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
34184879	10.1021/acs.jmedchem.1c00720	NUAK family SNF1-like kinase 1	1
34184879	10.1021/acs.jmedchem.1c00720	Proto-oncogene tyrosine-protein kinase receptor Ret	1

Data from ChEMBL 36 via Core Engine