Compound Detail

CHEMBL5080604

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5080604
Phase	Preclinical
Structure Type	MOL
InChI Key	UUCAXNFJUZAYAM-SSDOTTSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

274.3

MW (Da)

0.64

ALogP

HBA

HBD

103.1

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.65

Ki 2 meas. best 7.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.11	6.96	77.0	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	5.65	5.575	2240.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	77.0	nM	7.11	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	=	154.0	nM	6.81	Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	2240.0	nM	5.65	Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	3192.0	nM	5.5	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