Compound Detail

CHEMBL5080937

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C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cn(C)nc3Cl)nc2n1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5080937
Phase	Preclinical
Structure Type	MOL
InChI Key	ITGCTDVHLUELBE-SECBINFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.9

MW (Da)

2.54

ALogP

HBA

HBD

113.6

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	7.68	7.285	21.0	4

Parameter	Value	Units	Species
CL	183.33	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	=	21.0	nM	7.68	Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	34.0	nM	7.47	Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as s...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	54.0	nM	7.27	Inhibition of LRRK2-pSer935 in LRRK2 G2019S mutant expressing human HEK293 cells...	34184879
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	190.0	nM	6.72	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