Compound Detail

CHEMBL1080901

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Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1080901
Phase	Preclinical
Structure Type	MOL
InChI Key	NDFXSHIIGXVOKT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

486.3

MW (Da)

4.25

ALogP

HBA

HBD

160.6

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 10.22

EC50 1 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	IC50	10.22	9.4825	0.1	4
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	9.19	8.38	0.7	2
Unchecked CHEMBL612545	IC50	9.0	9.0	1.0	1
Unchecked CHEMBL612545	EC50	6.58	6.58	260.0	1
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	5.43	5.43	3700.0	1

Parameter	Value	Units	Species
F	6.0	%	Rattus norvegicus
T1/2	0.7667	hr	Rattus norvegicus
T1/2	0.5	hr	Rattus norvegicus
T1/2	0.5	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	IC50	=	0.06	nM	10.22	Inhibition of GSK-3beta (unknown origin)	37536264
Glycogen synthase kinase-3 beta	IC50	=	0.56	nM	9.25	Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to b...	20138512
Glycogen synthase kinase-3 beta	IC50	=	0.58	nM	9.24	Inhibition of GSK3-beta	15559249
Glycogen synthase kinase-3 beta	IC50	=	0.6	nM	9.22	Inhibition of human GSK3beta using biotin-CREB peptide substrate after 1 hr by s...	29016121
Glycogen synthase kinase-3 alpha	IC50	=	0.65	nM	9.19	Inhibition of GSK3alpha	15559249
Unchecked	IC50	=	1.0	nM	9.0	Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint...	29016121
Glycogen synthase kinase-3 alpha	IC50	=	27.1	nM	7.57	Inhibition of human GSK3alpha using biotin-CREB peptide substrate after 1 hr by ...	29016121
Unchecked	EC50	=	260.0	nM	6.58	Inhibition of GSK3 expressed in in CHO-IR cells expressing human insulin recepto...	29016121
Cyclin-dependent kinase 1/cyclin B	IC50	=	3700.0	nM	5.43	Inhibition of CDK1/cyclinB	15559249

PubMed	DOI	Target Context	# Activities
29016121	10.1021/acs.jmedchem.7b00922	Unchecked	6
29016121	10.1021/acs.jmedchem.7b00922	Rattus norvegicus	3
21807510	10.1016/j.bmcl.2011.06.131	Danio rerio	3
29016121	10.1021/acs.jmedchem.7b00922	Liver	2
29016121	10.1021/acs.jmedchem.7b00922	RAC-alpha serine/threonine-protein kinase	1
29016121	10.1021/acs.jmedchem.7b00922	Casein kinase I isoform epsilon	1
29016121	10.1021/acs.jmedchem.7b00922	Serine/threonine-protein kinase Chk1	1
37536264	10.1016/j.bmc.2023.117406	Glycogen synthase kinase-3 beta	1
29016121	10.1021/acs.jmedchem.7b00922	Insulin-like growth factor 1 receptor	1
29016121	10.1021/acs.jmedchem.7b00922	Fibroblast growth factor receptor 1	1
29016121	10.1021/acs.jmedchem.7b00922	Vascular endothelial growth factor receptor 2	1
29016121	10.1021/acs.jmedchem.7b00922	Vascular endothelial growth factor receptor 1	1
29016121	10.1021/acs.jmedchem.7b00922	Angiopoietin-1 receptor	1
20138512	10.1016/j.bmcl.2010.01.038	Glycogen synthase kinase-3 beta	1
29016121	10.1021/acs.jmedchem.7b00922	Protein kinase C zeta type	1
29016121	10.1021/acs.jmedchem.7b00922	Mitogen-activated protein kinase 1	1
29016121	10.1021/acs.jmedchem.7b00922	Cyclin-dependent kinase 1	1
29016121	10.1021/acs.jmedchem.7b00922	Glycogen synthase kinase-3 alpha	1
15559249	10.1016/j.tips.2004.07.006	Cyclin-dependent kinase 1/cyclin B	1
15559249	10.1016/j.tips.2004.07.006	Glycogen synthase kinase-3 alpha	1

Data from ChEMBL 36 via Core Engine