Detailed information for compound 410763

Basic information

Technical information
  • TDR Targets ID: 410763
  • Name: N-(2-hydrazinyl-2-oxoethyl)-3,5-dinitrobenzam ide
  • MW: 283.198 | Formula: C9H9N5O6
  • H donors: 3 H acceptors: 6 LogP: -0.54 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: NNC(=O)CNC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
  • InChi: 1S/C9H9N5O6/c10-12-8(15)4-11-9(16)5-1-6(13(17)18)3-7(2-5)14(19)20/h1-3H,4,10H2,(H,11,16)(H,12,15)
  • InChiKey: GKTXNWAPJGIWAR-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-hydrazino-2-oxo-ethyl)-3,5-dinitro-benzamide
  • N-(2-hydrazino-2-oxoethyl)-3,5-dinitrobenzamide
  • N-(2-hydrazinyl-2-oxo-ethyl)-3,5-dinitro-benzamide
  • N-(2-hydrazino-2-keto-ethyl)-3,5-dinitro-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli cystathionine beta-lyase, PLP-dependent Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major cysteine desulfhydrase Get druggable targets OG5_136808 All targets in OG5_136808
Leishmania braziliensis cystathionine beta-lyase, putative Get druggable targets OG5_136808 All targets in OG5_136808
Leishmania infantum cysteine desulfhydrase, putative Get druggable targets OG5_136808 All targets in OG5_136808
Leishmania donovani cystathionine beta-lyase, putative Get druggable targets OG5_136808 All targets in OG5_136808
Leishmania mexicana cystathionine beta-lyase, putative Get druggable targets OG5_136808 All targets in OG5_136808

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
Loa Loa (eye worm) hypothetical protein 0.0079 0.0267 0.0267
Echinococcus granulosus twitchin 0.0099 0.043 0.674
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0079 0.0267 0.4186
Echinococcus multilocularis Immunoglobulin 0.0079 0.0267 0.4186
Loa Loa (eye worm) hypothetical protein 0.0079 0.0267 0.0267
Loa Loa (eye worm) TK/KIN16 protein kinase 0.1288 1 1
Echinococcus granulosus roundabout 2 0.0125 0.0638 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.0267 0.0267
Schistosoma mansoni vesicular amine transporter 0.0079 0.0267 0.5622
Brugia malayi hypothetical protein 0.0079 0.0267 0.0267
Echinococcus granulosus neuroglian 0.0099 0.043 0.674
Loa Loa (eye worm) hypothetical protein 0.0079 0.0267 0.0267
Echinococcus granulosus defective proboscis extension response 0.0079 0.0267 0.4186
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0079 0.0267 0.5622
Loa Loa (eye worm) hypothetical protein 0.0105 0.0475 0.0475
Echinococcus multilocularis Immunoglobulin 0.0079 0.0267 0.4186
Brugia malayi Immunoglobulin I-set domain containing protein 0.0079 0.0267 0.0267
Echinococcus multilocularis roundabout 2 0.0125 0.0638 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0105 0.0475 0.7446
Loa Loa (eye worm) hypothetical protein 0.0125 0.0638 0.0638
Loa Loa (eye worm) hypothetical protein 0.0125 0.0638 0.0638
Schistosoma mansoni nephrin 0.0099 0.043 0.9052
Loa Loa (eye worm) hypothetical protein 0.0079 0.0267 0.0267
Leishmania major cysteine desulfhydrase 0.0362 0.2544 0.5
Schistosoma mansoni tyrosine kinase 0.0053 0.0058 0.122
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0079 0.0267 0.5622
Echinococcus multilocularis neuroglian 0.0099 0.043 0.674
Onchocerca volvulus 0.1176 0.9096 0.9763
Loa Loa (eye worm) hypothetical protein 0.0079 0.0267 0.0267
Echinococcus granulosus Immunoglobulin 0.0079 0.0267 0.4186
Brugia malayi Fibronectin type III domain containing protein 0.0079 0.0267 0.0267
Onchocerca volvulus Tyrosine kinase homolog 0.1203 0.9317 1
Schistosoma mansoni cell adhesion molecule 0.0105 0.0475 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.9 uM Inhibition of Escherichia coli CBL ChEMBL. 17300162
IC50 (binding) = 5.9 uM Inhibition of Escherichia coli CBL ChEMBL. 17300162
MIC (functional) > 128 ug ml-1 Antifungal activity against Candida albicans ATCC 90028 ChEMBL. 17300162
MIC (functional) = 128 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 in presence of methionine ChEMBL. 17300162
MIC (functional) = 128 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 in absence of methionine ChEMBL. 17300162
MIC (functional) > 128 ug ml-1 Antifungal activity against Candida albicans ATCC 90028 ChEMBL. 17300162
MIC (functional) = 128 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 in presence of methionine ChEMBL. 17300162
MIC (functional) = 128 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 in absence of methionine ChEMBL. 17300162

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.

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