Compound Detail

CHEMBL4644273

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CCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(NS(C)(=O)=O)cc3OC)ncc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4644273
Phase	Preclinical
Structure Type	MOL
InChI Key	JVVFSGBLMWRDED-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.5

MW (Da)

3.35

ALogP

HBA

HBD

116.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	IC50	7.64	7.64	23.0	1
Serine/threonine-protein kinase DCLK1 CHEMBL5683	IC50	7.44	7.44	36.0	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	5.34	5.34	4600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine-rich repeat serine/threonine-protein kinase 2	IC50	=	23.0	nM	7.64	Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 r...	32530623
Serine/threonine-protein kinase DCLK1	IC50	=	36.0	nM	7.44	Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 resid...	32530623
Bromodomain-containing protein 4	IC50	=	4600.0	nM	5.34	Inhibition of BRD4 bromodomain 1 (unknown origin) by AlphaScreen displacement as...	32530623

PubMed	DOI	Target Context	# Activities
32530623	10.1021/acs.jmedchem.0c00596	Serine/threonine-protein kinase DCLK1	1
32530623	10.1021/acs.jmedchem.0c00596	Leucine-rich repeat serine/threonine-protein kinase 2	1
32530623	10.1021/acs.jmedchem.0c00596	Bromodomain-containing protein 4	1

Data from ChEMBL 36 via Core Engine