Detailed information for compound 324503

Basic information

Technical information
  • TDR Targets ID: 324503
  • Name: 5-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]fur an-2-carboxamide
  • MW: 336.297 | Formula: C15H16N2O7
  • H donors: 1 H acceptors: 3 LogP: 2.17 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CNC(=O)c2ccc(o2)[N+](=O)[O-])cc(c1OC)OC
  • InChi: 1S/C15H16N2O7/c1-21-11-6-9(7-12(22-2)14(11)23-3)8-16-15(18)10-4-5-13(24-10)17(19)20/h4-7H,8H2,1-3H3,(H,16,18)
  • InChiKey: HVQGBSVGOJUTCJ-UHFFFAOYSA-N  

Network

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Synonyms

  • 5-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]-2-furancarboxamide
  • 5-nitro-N-(3,4,5-trimethoxybenzyl)-2-furamide
  • AIDS-219737
  • AIDS219737
  • 2-Furancarboxamide, 5-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]-

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
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0015 0.0311 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0015 0.0311 0.5
Brugia malayi MH2 domain containing protein 0.0118 0.6506 1
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0015 0.0311 0.5
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0015 0.0311 0.0478
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0015 0.0311 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0015 0.0311 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.6506 0.6506
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0015 0.0311 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.6506 0.6506
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0015 0.0311 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0015 0.0311 0.5
Brugia malayi RE18450p 0.0015 0.0311 0.0478
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0177 1 1
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0015 0.0311 0.5
Schistosoma mansoni fad oxidoreductase 0.0015 0.0311 0.0311
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0015 0.0311 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0015 0.0311 0.5
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0015 0.0311 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0015 0.0311 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0162 0.9119 1
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.0015 0.0311 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0311 0.0311
Schistosoma mansoni NAD dehydrogenase 0.0015 0.0311 0.0311
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0015 0.0311 0.5
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0177 1 1
Leishmania major hypothetical protein, conserved 0.0015 0.0311 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0311 0.0311
Chlamydia trachomatis D-amino acid dehydrogenase 0.0015 0.0311 0.5
Schistosoma mansoni d-amino acid oxidase 0.0177 1 1
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0015 0.0311 0.5
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.0015 0.0311 1
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.0015 0.0311 0.0311
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0015 0.0311 0.0478
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0015 0.0311 0.5
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0015 0.0311 1
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0015 0.0311 0.0311
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0015 0.0311 1
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0015 0.0311 0.5
Leishmania major hypothetical protein, conserved 0.0015 0.0311 0.5
Toxoplasma gondii hypothetical protein 0.0015 0.0311 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0311 0.0311
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0015 0.0311 0.5
Onchocerca volvulus Putative fad oxidoreductase 0.0015 0.0311 1
Brugia malayi cDNA sequence BC016226 0.0015 0.0311 0.0478
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.0015 0.0311 1
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.0015 0.0311 1
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0015 0.0311 0.0311
Schistosoma mansoni fad oxidoreductase 0.0015 0.0311 0.0311
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0015 0.0311 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 23.59 Cytotoxicity against VERO cells (CCL-81) ChEMBL. 15456272
IC50 (binding) = 62 ug ml-1 Inhibition of M. tuberculosis UDP-galactose mutase expressed in E. coli UDP-6 [3H]- Galf ChEMBL. 15456272
IC50 (binding) = 62 ug ml-1 Inhibition of M. tuberculosis UDP-galactose mutase expressed in E. coli UDP-6 [3H]- Galf ChEMBL. 15456272
Protein binding (ADMET) = 65.57 % The protein binding is expressed as percent bound as determined by VolSurf ChEMBL. 15456272
Selectivity index (functional) = 29.5 Selectivity is the ratio of cytotoxicity compared to TBMIC ChEMBL. 15456272
TBMIC (functional) = 0.8 ug ml-1 Activity against M. tuberculosis H37Ra ChEMBL. 15456272
TBMIC (functional) = 0.8 ug ml-1 Activity against M. tuberculosis H37Ra ChEMBL. 15456272

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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