Compound Detail

CHEMBL293542

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COc1cccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL293542
Phase	Preclinical
Structure Type	MOL
InChI Key	NQCRLEIXYKDVLE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.4

MW (Da)

2.75

ALogP

HBA

HBD

60.3

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	IC50	7.05	7.05	90.0	1
Protein kinase C alpha type CHEMBL299	IC50	5.22	5.22	6000.0	1
Protein kinase C gamma type CHEMBL3604	IC50	5.1	5.1	8000.0	1

Parameter	Value	Units	Species
AUC	-	-	Mus musculus
Cmax	-	-	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	IC50	=	90.0	nM	7.05	Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to b...	20138512
Protein kinase C alpha type	IC50	=	6000.0	nM	5.22	Inhibition of PKCalpha	20138512
Protein kinase C gamma type	IC50	=	8000.0	nM	5.1	Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrate...	1732526

PubMed	DOI	Target Context	# Activities
20138512	10.1016/j.bmcl.2010.01.038	Mus musculus	2
1732526	10.1021/jm00079a024	Protein kinase C gamma type	1
20138512	10.1016/j.bmcl.2010.01.038	No relevant target	1
20138512	10.1016/j.bmcl.2010.01.038	Protein kinase C alpha type	1
20138512	10.1016/j.bmcl.2010.01.038	Glycogen synthase kinase-3 beta	1

Data from ChEMBL 36 via Core Engine