TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 287.228 | Formula: C13H9N3O5
H donors: 1 H acceptors: 5 LogP: 1.53 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c(c1)O/C(=C\c1ncc(n1C)[N+](=O)[O-])/C2=O
InChi: 1S/C13H9N3O5/c1-15-11(14-6-12(15)16(19)20)5-10-13(18)8-3-2-7(17)4-9(8)21-10/h2-6,17H,1H3/b10-5-
InChiKey: RFGNQFPXRYCKKF-YHYXMXQVSA-N

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
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0024	0.0874	0.0874
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0024	0.0874	0.0167
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.1915	0.5
Plasmodium falciparum	pyruvate kinase	0.0033	0.1915	1
Echinococcus granulosus	tar DNA binding protein	0.0062	0.5452	0.5452
Trypanosoma brucei	pyruvate kinase 1	0.0033	0.1915	0.5
Onchocerca volvulus		0.0079	0.7419	1
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.1915	0.1331
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0024	0.0874	0.1127
Schistosoma mansoni	pyruvate kinase	0.0033	0.1915	0.2472
Echinococcus multilocularis	FTZ F1 alpha	0.0024	0.0874	0.0874
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.01	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.386	0.3505
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.386	0.3505
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.5452	0.7036
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.5452	0.7036
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0024	0.0874	0.0874
Echinococcus granulosus	pyruvate kinase	0.0033	0.1915	0.1915
Brugia malayi	TAR-binding protein	0.0062	0.5452	0.5017
Brugia malayi	hypothetical protein	0.0079	0.7419	0.7172
Loa Loa (eye worm)	hypothetical protein	0.0033	0.1915	0.1331
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0874	0.0167
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0024	0.0874	0.0874
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0024	0.0874	0.0874
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0874	0.0167
Schistosoma mansoni	nuclear hormone receptor	0.0024	0.0874	0.1127
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0874	0.0167
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.5452	0.5017
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0024	0.0874	0.0874
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.1915	0.1331
Schistosoma mansoni	retinoic acid receptor RXR	0.0024	0.0874	0.1127
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.386	0.3273
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0033	0.1915	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0024	0.0874	0.0874
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0024	0.0874	0.1127
Brugia malayi	RNA binding protein	0.0062	0.5452	0.5017
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0024	0.0874	0.0874
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0024	0.0874	0.0874
Schistosoma mansoni	thyroid hormone receptor	0.0024	0.0874	0.1127
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0033	0.1915	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0024	0.0874	0.0167
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.1915	0.1591
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0024	0.0874	0.0874
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0024	0.0874	0.0874
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.5452	0.7036
Echinococcus multilocularis	pyruvate kinase	0.0033	0.1915	0.1915
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0024	0.0874	0.0874
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0024	0.0874	0.1127
Trichomonas vaginalis	pyruvate kinase, putative	0.0033	0.1915	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.0024	0.0874	0.0167
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.5452	0.5285
Echinococcus multilocularis	jun protein	0.01	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0874	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0874	0.0167
Toxoplasma gondii	pyruvate kinase PyK1	0.0033	0.1915	1
Schistosoma mansoni	hypothetical protein	0.0081	0.7748	1
Mycobacterium ulcerans	pyruvate kinase	0.0033	0.1915	0.5
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0033	0.1915	0.1141
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0024	0.0874	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0874	0.0167
Echinococcus multilocularis	pyruvate kinase	0.0033	0.1915	0.1915
Echinococcus multilocularis	ecdysone induced protein 78C	0.0024	0.0874	0.0874
Leishmania major	pyruvate kinase	0.0033	0.1915	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.2	0.1426
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.5452	0.5452
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0024	0.0874	0.0167
Schistosoma mansoni	RAR-like nuclear receptor	0.0024	0.0874	0.1127
Entamoeba histolytica	pyruvate kinase, putative	0.0023	0.0725	0.5
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0033	0.1915	0.5
Trichomonas vaginalis	pyruvate kinase, putative	0.0033	0.1915	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0024	0.0874	0.1127
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0024	0.0874	0.1127
Loa Loa (eye worm)	hypothetical protein	0.0098	0.9671	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.1915	0.1591
Leishmania major	pyruvate kinase	0.0033	0.1915	0.5
Giardia lamblia	Pyruvate kinase	0.0033	0.1915	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0874	0.0167
Schistosoma mansoni	hypothetical protein	0.0034	0.2	0.2581
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.5452	0.7036
Echinococcus granulosus	jun protein	0.01	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0024	0.0874	0.0874
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.01	1	1
Chlamydia trachomatis	pyruvate kinase	0.0033	0.1915	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0024	0.0874	0.0874
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.386	0.3273
Plasmodium vivax	pyruvate kinase, putative	0.0033	0.1915	1
Schistosoma mansoni	pyruvate kinase	0.0033	0.1915	0.2472
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0874	0.0167
Onchocerca volvulus	Pyruvate kinase homolog	0.0033	0.1915	0.1591
Loa Loa (eye worm)	RNA binding protein	0.0062	0.5452	0.5285
Schistosoma mansoni	thyroid hormone receptor	0.0024	0.0874	0.1127
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0033	0.1915	0.1141
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0024	0.0874	0.0874
Echinococcus granulosus	pyruvate kinase	0.0033	0.1915	0.1915
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.5452	0.7036
Schistosoma mansoni	coup transcription factor	0.0024	0.0874	0.1127
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.5452	0.5285
Trypanosoma brucei	pyruvate kinase 1, putative	0.0033	0.1915	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0024	0.0874	0.1127
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0024	0.0874	0.0874
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0024	0.0874	0.0167
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0024	0.0874	0.0167
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0024	0.0874	0.0874
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.2	0.1234
Schistosoma mansoni	jun-related protein	0.0081	0.7748	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0024	0.0874	0.1127
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0024	0.0874	0.0167
Loa Loa (eye worm)	pyruvate kinase	0.0033	0.1915	0.1331
Echinococcus multilocularis	pyruvate kinase	0.0026	0.1086	0.1086

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 3.12 ug ml-1	Antimicrobial activity against Klebsiella pneumoniae ATCC 10031 in presence of 0.1% butylated hydroxytoluene	ChEMBL.	17919903
MIC (functional)	= 6.25 ug ml-1	Antimicrobial activity against Staphylococcus epidermidis ATCC 12228 in presence of 0.1% butylated hydroxytoluene	ChEMBL.	17919903
MIC (functional)	= 6.25 ug ml-1	Antimicrobial activity against Bacillus subtilis ATCC 6633 in presence of 0.1% butylated hydroxytoluene	ChEMBL.	17919903
MIC (functional)	= 12.5 ug ml-1	Antimicrobial activity against Staphylococcus aureus ATCC 6538p in presence of 0.1% butylated hydroxytoluene	ChEMBL.	17919903
MIC (functional)	= 12.5 ug ml-1	Antimicrobial activity against methicillin-resistant Staphylococcus aureus isolate in presence of 0.1% butylated hydroxytoluene	ChEMBL.	17919903

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: CHEMBL401646

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 500231