Compound Detail

CHEMBL1419822

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Cn1c(=O)[nH]c(=O)c2c1nc([N+](=O)[O-])n2Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1419822
Phase	Preclinical
Structure Type	MOL
InChI Key	OUPVCASXISVAPH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

301.3

MW (Da)

0.38

ALogP

HBA

HBD

115.8

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C13H11N5O4
MW	301.26
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-1.34

Activity Summary

IC50 13 meas. best 6.13

EC50 1 meas. best 5.23

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266	IC50	6.13	6.125	748.0	2
Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222	IC50	6.11	6.105	785.0	2
Tumor necrosis factor CHEMBL1825	IC50	5.88	5.88	1320.0	1
Interleukin-8 CHEMBL2157	IC50	5.67	5.565	2156.0	2
CHO CHEMBL613853	IC50	5.65	5.65	2235.0	1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212	IC50	5.5	5.5	3160.0	1
DNA damage-inducible transcript 3 protein CHEMBL2146304	IC50	5.33	5.33	4640.0	1
Protein RecA CHEMBL1741171	EC50	5.23	5.23	5870.0	1
Toll-like receptor 9 CHEMBL5804	IC50	4.94	4.94	11516.0	1
HEK293 CHEMBL614818	IC50	4.86	4.86	13700.0	1
Glucose-6-phosphate 1-dehydrogenase CHEMBL5347	IC50	4.32	4.32	47900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nucleotide-binding oligomerization domain-containing protein 2	IC50	=	748.0	nM	6.13	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 2. (Class of...	-
Nucleotide-binding oligomerization domain-containing protein 2	IC50	=	750.0	nM	6.12	Inhibition of NOD2 (unknown origin) expressed in HEK293T cells coexpressing NF-k...	24707857
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	785.0	nM	6.11	PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 2. (Class of...	-
Nucleotide-binding oligomerization domain-containing protein 1	IC50	=	790.0	nM	6.1	Inhibition of NOD1 (unknown origin) expressed in HEK293T cells coexpressing NF-k...	24707857
Tumor necrosis factor	IC50	=	1320.0	nM	5.88	PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - ...	-
Interleukin-8	IC50	=	2156.0	nM	5.67	PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD...	-
CHO	IC50	=	2235.0	nM	5.65	PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen...	-
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	IC50	=	3160.0	nM	5.5	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
Interleukin-8	IC50	=	3500.0	nM	5.46	PUBCHEM_BIOASSAY: SAR analysis of Tumor necrosis factor alpha (TNF-alpha) induce...	-
DNA damage-inducible transcript 3 protein	IC50	=	4640.0	nM	5.33	PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator...	-
Protein RecA	EC50	=	5870.0	nM	5.23	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Toll-like receptor 9	IC50	=	11516.0	nM	4.94	PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as...	-
HEK293	IC50	=	13700.0	nM	4.86	PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 - Set 2...	-
Glucose-6-phosphate 1-dehydrogenase	IC50	=	47900.0	nM	4.32	PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv...	-

Literature References

PubMed	DOI	Target Context	# Activities
24707857	10.1021/jm401841p	Nucleotide-binding oligomerization domain-containing protein 1	1
24707857	10.1021/jm401841p	Nucleotide-binding oligomerization domain-containing protein 2	1

Data from ChEMBL 36 via Core Engine