Compound Detail

CHEMBL5078779

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C[C@@H]1CCCN1c1[nH]c2ncnc(N)c2c1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5078779
Phase	Preclinical
Structure Type	MOL
InChI Key	FWMJSDVHISWSPV-SSDOTTSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

242.3

MW (Da)

1.40

ALogP

HBA

HBD

94.6

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.78

Ki 2 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	8.4	8.125	4.0	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	6.78	6.74	166.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	4.0	nM	8.4	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	=	14.0	nM	7.85	Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	166.0	nM	6.78	Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as s...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	201.0	nM	6.7	Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f...	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