Compound Detail

CHEMBL242865

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O=C(O)c1ccccc1Nc1ccnc(Nc2ccc([N+](=O)[O-])cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL242865
Phase	Preclinical
Structure Type	MOL
InChI Key	MHWHPWMWKYXCRJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

351.3

MW (Da)

3.57

ALogP

HBA

HBD

130.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H13N5O4
MW	351.32
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-1.45

Activity Summary

Ki 46 meas. best 8.4

IC50 1 meas. best 7.48

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	8.4	8.4	4.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	8.3	8.3	5.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	8.0	8.0	10.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.8	7.8	15.8	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	7.48	7.48	33.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.2	7.2	63.1	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	7.1	7.1	79.4	1
Aurora kinase A CHEMBL4722	Ki	7.1	7.1	79.4	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.1	7.1	79.4	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.9	6.9	125.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.9	6.9	125.9	1
Aurora kinase B CHEMBL2185	Ki	6.8	6.8	158.5	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.5	6.5	316.2	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.4	6.4	398.1	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	6.4	6.4	398.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.4	6.4	398.1	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.2	6.2	631.0	1
Activin receptor type-1 CHEMBL5903	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.1	6.1	794.3	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.1	6.1	794.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.1	6.1	794.3	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.0	6.0	1000.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	5.9	5.9	1258.9	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase 14 CHEMBL260	Ki	5.9	5.9	1258.9	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.9	5.9	1258.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.8	5.8	1584.9	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	5.8	5.8	1584.9	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	5.8	5.8	1584.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.8	5.8	1584.9	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	5.7	5.7	1995.3	1
LIM domain kinase 1 CHEMBL3836	Ki	5.6	5.6	2511.9	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	5.6	5.6	2511.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 8	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	IC50	=	33.0	nM	7.48	Inhibition at human JNK1 at 1uM	17107797
Cyclin-dependent kinase 5	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Focal adhesion kinase 1	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TBK1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
17107797	10.1016/j.bmcl.2006.10.093	Mitogen-activated protein kinase 8	1

Data from ChEMBL 36 via Core Engine