Detailed information for compound 500231

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  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

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

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

Bibliographic References

1 literature reference was collected for this gene.

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