Detailed information for compound 515979

Basic information

Technical information
  • TDR Targets ID: 515979
  • Name: ethyl 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-c arboxylate
  • MW: 279.272 | Formula: C11H9N3O4S
  • H donors: 0 H acceptors: 5 LogP: 2.8 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1snc(n1)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C11H9N3O4S/c1-2-18-11(15)10-12-9(13-19-10)7-3-5-8(6-4-7)14(16)17/h3-6H,2H2,1H3
  • InChiKey: VMNKTBBEMDXQPF-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(4-nitrophenyl)-1,2,4-thiadiazole-5-carboxylic acid ethyl ester

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
Loa Loa (eye worm) serotonin transporter b 0.0097 0.0625 0.1042
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0368 0.4286 0.6429
Echinococcus granulosus para nitrobenzyl esterase 0.0076 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0447 0.535 0.8917
Echinococcus multilocularis acetylcholinesterase 0.0447 0.535 0.5746
Brugia malayi Carboxylesterase family protein 0.0076 0.0332 0.0497
Echinococcus multilocularis neuroligin 0.0076 0.0332 0.0356
Loa Loa (eye worm) hypothetical protein 0.0097 0.0625 0.1042
Loa Loa (eye worm) hypothetical protein 0.0076 0.0332 0.0553
Brugia malayi hypothetical protein 0.0076 0.0332 0.0497
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0076 0.0332 0.0608
Loa Loa (eye worm) hypothetical protein 0.0495 0.6 1
Echinococcus granulosus carboxylesterase 5A 0.0447 0.535 0.535
Brugia malayi Carboxylesterase family protein 0.0076 0.0332 0.0497
Loa Loa (eye worm) acetylcholinesterase 1 0.0447 0.535 0.8917
Echinococcus granulosus biogenic amine 5HT receptor 0.0455 0.5455 0.5455
Loa Loa (eye worm) solute carrier family 6 member 4 0.0097 0.0625 0.1042
Echinococcus multilocularis carboxylesterase 5A 0.0447 0.535 0.5746
Loa Loa (eye worm) hypothetical protein 0.0097 0.0625 0.1042
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.0951 0.1585
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0368 0.4286 0.7857
Loa Loa (eye worm) hypothetical protein 0.0182 0.1765 0.2941
Loa Loa (eye worm) carboxylesterase 0.0076 0.0332 0.0553
Loa Loa (eye worm) carboxylesterase 0.0076 0.0332 0.0553
Trichomonas vaginalis spcc417.12 protein, putative 0.0076 0.0332 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0076 0.0332 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0076 0.0332 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.0332 0.0553
Echinococcus multilocularis serotonin receptor 0.0182 0.1765 0.1895
Echinococcus granulosus serotonin transporter 0.0097 0.0625 0.0625
Loa Loa (eye worm) hypothetical protein 0.0097 0.0625 0.1042
Schistosoma mansoni neuroligin 3 (S09 family) 0.0076 0.0332 0.0608
Echinococcus granulosus acetylcholinesterase 0.0447 0.535 0.535
Loa Loa (eye worm) carboxylesterase 0.0447 0.535 0.8917
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.0951 0.1585
Loa Loa (eye worm) hypothetical protein 0.0076 0.0332 0.0553
Onchocerca volvulus 0.0076 0.0332 0.5304
Schistosoma mansoni amine GPCR 0.0229 0.24 0.44
Loa Loa (eye worm) hypothetical protein 0.0368 0.4286 0.7143
Loa Loa (eye worm) hypothetical protein 0.0182 0.1765 0.2941
Brugia malayi Carboxylesterase family protein 0.0447 0.535 0.8026
Loa Loa (eye worm) hypothetical protein 0.0368 0.4286 0.7143
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0455 0.5455 0.5858
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0076 0.0332 0.0608
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0447 0.535 0.9809
Onchocerca volvulus 0.0076 0.0332 0.5304
Brugia malayi Serotonin receptor 0.0545 0.6667 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0076 0.0332 0.0356
Onchocerca volvulus 0.0076 0.0332 0.5304
Schistosoma mansoni biogenic amine (5HT) receptor 0.0455 0.5455 1
Onchocerca volvulus 0.0076 0.0332 0.5304
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0076 0.0332 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0076 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0076 0.0332 0.0553
Echinococcus multilocularis BC026374 protein (S09 family) 0.0076 0.0332 0.0356
Loa Loa (eye worm) norepinephrine transporter 0.0097 0.0625 0.1042
Schistosoma mansoni sodium/chloride dependent transporter 0.0097 0.0625 0.1146
Echinococcus granulosus neuroligin 0.0076 0.0332 0.0332
Echinococcus multilocularis conserved hypothetical protein 0.0741 0.9311 1
Onchocerca volvulus 0.0097 0.0625 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0076 0.0332 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0076 0.0332 0.0356
Loa Loa (eye worm) hypothetical protein 0.0447 0.535 0.8917
Schistosoma mansoni biogenic amine (5HT) receptor 0.0182 0.1765 0.3235
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0097 0.0625 0.0938
Loa Loa (eye worm) hypothetical protein 0.0076 0.0332 0.0553
Brugia malayi Carboxylesterase family protein 0.0447 0.535 0.8026
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0076 0.0332 0.5
Schistosoma mansoni acetylcholinesterase 0.0076 0.0332 0.0608
Echinococcus multilocularis serotonin receptor 0.0182 0.1765 0.1895
Echinococcus granulosus acetylcholinesterase 0.0447 0.535 0.535
Onchocerca volvulus 0.0076 0.0332 0.5304
Loa Loa (eye worm) hypothetical protein 0.0076 0.0332 0.0553
Brugia malayi Carboxylesterase family protein 0.0076 0.0332 0.0497
Schistosoma mansoni BC026374 protein (S09 family) 0.0076 0.0332 0.0608
Echinococcus multilocularis serotonin transporter 0.0097 0.0625 0.0671
Brugia malayi Carboxylesterase family protein 0.0076 0.0332 0.0497
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0076 0.0332 0.0608
Echinococcus granulosus BC026374 protein S09 family 0.0076 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0076 0.0332 0.0553
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0097 0.0625 0.1146
Schistosoma mansoni gliotactin 0.0076 0.0332 0.0608
Echinococcus granulosus biogenic amine 5HT receptor 0.0182 0.1765 0.1765
Brugia malayi MH2 domain containing protein 0.0121 0.0951 0.1427
Echinococcus multilocularis acetylcholinesterase 0.0447 0.535 0.5746
Treponema pallidum sodium- and chloride- dependent transporter 0.0097 0.0625 0.5
Loa Loa (eye worm) hypothetical protein 0.0495 0.6 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of rabbit recombinant GSK3beta ChEMBL. 17919914

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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