TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 297.178 | Formula: C10H7N3O8--
H donors: 1 H acceptors: 8 LogP: 2.54 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: [O-]C(=O)CC(C(=O)[O-])Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChi: 1S/C10H9N3O8/c14-9(15)4-7(10(16)17)11-6-2-1-5(12(18)19)3-8(6)13(20)21/h1-3,7,11H,4H2,(H,14,15)(H,16,17)/p-2
InChiKey: VPBRVQFBZHIBPS-UHFFFAOYSA-L

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	EGF-like domain containing protein	0.0018	0.0079	0.0108
Onchocerca volvulus		0.0223	0.6045	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0388	0.0531
Brugia malayi	EGF-like domain containing protein	0.0018	0.0079	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Onchocerca volvulus		0.0223	0.6045	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Onchocerca volvulus	Chorion peroxidase homolog	0.0223	0.6045	1
Schistosoma mansoni	lamin	0.0029	0.0388	0.0312
Brugia malayi	hypothetical protein	0.0266	0.7304	1
Echinococcus granulosus	lamin dm0	0.0029	0.0388	0.0312
Loa Loa (eye worm)	Notch2	0.0018	0.0079	0.0108
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0041	0.0758	1
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Echinococcus multilocularis	peroxidasin	0.0223	0.6045	0.6014
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0092	0.2217	0.2156
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Echinococcus granulosus	lamin	0.0029	0.0388	0.0312
Loa Loa (eye worm)	hypothetical protein	0.0266	0.7304	1
Brugia malayi	Animal haem peroxidase family protein	0.0223	0.6045	0.8277
Loa Loa (eye worm)	animal heme peroxidase	0.0223	0.6045	0.8277
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0041	0.0758	0.5
Brugia malayi	EGF-like domain containing protein	0.0018	0.0079	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Loa Loa (eye worm)	blistered cuticle protein 3	0.0223	0.6045	0.8277
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0054	0.1133	0.1552
Echinococcus multilocularis	lamin dm0	0.0029	0.0388	0.0312
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0388	0.0531
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Brugia malayi	Animal haem peroxidase family protein	0.0223	0.6045	0.8277
Brugia malayi	Cadherin domain containing protein	0.0018	0.0079	0.0108
Echinococcus granulosus	peroxidasin	0.0223	0.6045	0.6014
Loa Loa (eye worm)	animal heme peroxidase	0.0223	0.6045	0.8277
Schistosoma mansoni	peroxidasin	0.0223	0.6045	0.6014
Brugia malayi	Calcium binding EGF domain containing protein	0.0018	0.0079	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0041	0.0758	1
Schistosoma mansoni	hypothetical protein	0.0054	0.1133	0.1063
Echinococcus granulosus	L aminoadipate semialdehyde	0.0092	0.2217	0.2156
Brugia malayi	Animal haem peroxidase family protein	0.0223	0.6045	0.8277
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0041	0.0758	0.1038
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0041	0.0758	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0041	0.0758	0.0685
Echinococcus multilocularis	survival motor neuron protein 1	0.0266	0.7304	0.7282
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Schistosoma mansoni	ap endonuclease	0.0041	0.0758	0.0685
Onchocerca volvulus		0.0223	0.6045	1
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0041	0.0758	1
Onchocerca volvulus	Peroxidasin homolog	0.0223	0.6045	1
Brugia malayi	Cadherin domain containing protein	0.0018	0.0079	0.0108
Onchocerca volvulus		0.0092	0.2217	0.3584
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Brugia malayi	hypothetical protein	0.0223	0.6045	0.8277
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Onchocerca volvulus		0.0029	0.0388	0.0519
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2217	0.3036
Brugia malayi	EGF-like domain containing protein	0.0018	0.0079	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0388	0.0531
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0041	0.0758	1
Schistosoma mansoni	lamin	0.0029	0.0388	0.0312
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0018	0.0079	0.0108
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0041	0.0758	0.5
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0092	0.2217	0.2156
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0026	0.0302	0.3284
Brugia malayi	Blistered cuticle protein 3	0.0223	0.6045	0.8277
Echinococcus multilocularis	lamin	0.0029	0.0388	0.0312
Loa Loa (eye worm)	animal heme peroxidase	0.0223	0.6045	0.8277
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Loa Loa (eye worm)	notch protein	0.0018	0.0079	0.0108
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0041	0.0758	1
Echinococcus granulosus	intermediate filament protein	0.0029	0.0388	0.0312
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0041	0.0758	0.0685
Brugia malayi	GCC2 and GCC3 family protein	0.0018	0.0079	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Mycobacterium leprae	conserved hypothetical protein	0.0026	0.0302	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Schistosoma mansoni	hypothetical protein	0.0359	1	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Echinococcus multilocularis	geminin	0.0359	1	1
Onchocerca volvulus		0.0054	0.1133	0.1767
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0388	0.0312
Schistosoma mansoni	hypothetical protein	0.0359	1	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0041	0.0758	1
Brugia malayi	intermediate filament protein	0.0029	0.0388	0.0531
Brugia malayi	Muscle positioning protein 4	0.0018	0.0079	0.0108
Onchocerca volvulus		0.0029	0.0388	0.0519
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Brugia malayi	Calcium binding EGF domain containing protein	0.0018	0.0079	0.0108
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0026	0.0302	0.5
Schistosoma mansoni	survival motor neuron protein	0.0054	0.1133	0.1063
Onchocerca volvulus	Peroxidase homolog	0.0223	0.6045	1
Loa Loa (eye worm)	animal heme peroxidase	0.0223	0.6045	0.8277
Brugia malayi	EGF-like domain containing protein	0.0018	0.0079	0.0108
Onchocerca volvulus	Peroxidasin homolog	0.0223	0.6045	1
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0373	0.0511
Toxoplasma gondii	exonuclease III APE	0.0041	0.0758	1
Brugia malayi	notch-like transmembrane receptor	0.0018	0.0079	0.0108
Brugia malayi	Peroxidasin	0.0223	0.6045	0.8277
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0041	0.0758	1
Onchocerca volvulus	Peroxidase homolog	0.0223	0.6045	1
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0041	0.0758	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0041	0.0758	1
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.0758	0.5
Loa Loa (eye worm)	hypothetical protein	0.0223	0.6045	0.8277
Brugia malayi	Delta serrate ligand family protein	0.0018	0.0079	0.0108
Trichomonas vaginalis	ap endonuclease, putative	0.0041	0.0758	0.5
Brugia malayi	Calcium binding EGF domain containing protein	0.0018	0.0079	0.0108
Echinococcus multilocularis	musashi	0.0029	0.0388	0.0312
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Schistosoma mansoni	ap endonuclease	0.0041	0.0758	0.0685
Brugia malayi	Animal haem peroxidase family protein	0.0223	0.6045	0.8277
Brugia malayi	exodeoxyribonuclease III family protein	0.0041	0.0758	0.1038
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0026	0.0302	0.3284
Onchocerca volvulus	Dual oxidase homolog	0.0223	0.6045	1
Echinococcus granulosus	survival motor neuron protein 1	0.0266	0.7304	0.7282
Brugia malayi	EGF-like domain containing protein	0.0018	0.0079	0.0108
Schistosoma mansoni	peroxidasin	0.0223	0.6045	0.6014
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0092	0.2217	0.3036
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0388	0.0531
Brugia malayi	Animal haem peroxidase family protein	0.0223	0.6045	0.8277
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0079	0.0108
Brugia malayi	EGF-like domain containing protein	0.0018	0.0079	0.0108

Activities

Activity type	Activity value	Assay description	Source	Reference
Log KA (binding)	= 5.496	Ability to bind to monoclonal antibody IgE (Lb4), expressed as association constant (LogKA)	ChEMBL.	8831754

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: 309366

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 218792