Compound Detail

CHEMBL594403

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O=C1Nc2cc([N+](=O)[O-])ccc2/C1=C1/Nc2ccccc2/C1=N\O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL594403
Phase	Preclinical
Structure Type	MOL
InChI Key	YQMRPYHUZUQSNB-BGBJRWHRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.3

MW (Da)

2.56

ALogP

HBA

HBD

116.9

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 CHEMBL2366565	IC50	7.4	7.4	40.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.92	6.92	120.0	1
Unchecked CHEMBL612545	IC50	6.75	6.485	180.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3	IC50	=	40.0	nM	7.4	Inhibition of porcine brain GSK3alpha/beta assessed as [gamma-33P]ATP incorporat...	19665384
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	120.0	nM	6.92	Inhibition of GST-fused CDK5/p25 expressed in Escherichia coli assessed as [gamm...	19665384
Unchecked	IC50	=	180.0	nM	6.75	Inhibition of Marthasterias glacialis CDK1/cyclin-B assessed as [gamma-33P]ATP i...	19665384
Unchecked	IC50	=	600.0	nM	6.22	Inhibition of porcine brain CK1 assessed as [gamma-33P]ATP incorporation after 1...	19665384

PubMed	DOI	Target Context	# Activities
19665384	10.1016/j.bmc.2009.07.051	Unchecked	2
19665384	10.1016/j.bmc.2009.07.051	Glycogen synthase kinase-3	1
19665384	10.1016/j.bmc.2009.07.051	Cyclin-dependent kinase 5/CDK5 activator 1	1

Data from ChEMBL 36 via Core Engine