Detailed information for compound 1787794

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.292 | Formula: C18H14BrN3O2S
  • H donors: 0 H acceptors: 2 LogP: 3.72 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N1N=C(CC1c1ccc2c(c1)nc(o2)S)c1ccccc1Br
  • InChi: 1S/C18H14BrN3O2S/c1-10(23)22-16(9-14(21-22)12-4-2-3-5-13(12)19)11-6-7-17-15(8-11)20-18(25)24-17/h2-8,16H,9H2,1H3,(H,20,25)
  • InChiKey: XWQUMDJGTQJCHP-UHFFFAOYSA-N  

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 carbonic anhydrase 0.0458 0.3027 0.3027
Entamoeba histolytica malate dehydrogenase, putative 0.0473 0.3312 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0845 1 1
Echinococcus granulosus lactate dehydrogenase a 0.0473 0.3312 0.3312
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0845 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0845 1 1
Echinococcus granulosus carbonic anhydrase 0.0458 0.3027 0.3027
Echinococcus granulosus carbonic anhydrase II 0.0845 1 1
Loa Loa (eye worm) hypothetical protein 0.0473 0.3312 0.0409
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0845 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0845 1 0.5
Toxoplasma gondii lactate dehydrogenase LDH1 0.0473 0.3312 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0845 1 0.5
Plasmodium vivax malate dehydrogenase, putative 0.0473 0.3312 0.5
Echinococcus granulosus carbonic anhydrase 0.0458 0.3027 0.3027
Toxoplasma gondii malate dehydrogenase MDH 0.0473 0.3312 1
Echinococcus multilocularis carbonic anhydrase 0.0458 0.3027 0.3027
Schistosoma mansoni L-lactate dehydrogenase 0.0473 0.3312 0.0409
Echinococcus granulosus lactate dehydrogenase a 0.0473 0.3312 0.3312
Brugia malayi lactate dehydrogenase. 0.0473 0.3312 0.0409
Loa Loa (eye worm) carbonic anhydrase 3 0.0845 1 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0473 0.3312 0.3312
Echinococcus multilocularis lactate dehydrogenase protein 0.0473 0.3312 0.3312
Echinococcus multilocularis lactate dehydrogenase a 0.0473 0.3312 0.3312
Trypanosoma brucei carbonic anhydrase-like protein 0.0845 1 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0473 0.3312 0.3312
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0473 0.3312 0.3312
Echinococcus granulosus lactate dehydrogenase protein 0.0473 0.3312 0.3312
Plasmodium falciparum L-lactate dehydrogenase 0.0473 0.3312 1
Plasmodium vivax lactate dehydrogenase 0.0473 0.3312 0.5
Plasmodium falciparum malate dehydrogenase 0.0473 0.3312 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0845 1 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.0473 0.3312 1
Leishmania major carbonic anhydrase-like protein 0.0845 1 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0473 0.3312 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0473 0.3312 0.3312
Echinococcus multilocularis carbonic anhydrase 0.0458 0.3027 0.3027
Schistosoma mansoni malate dehydrogenase 0.0473 0.3312 0.0409
Echinococcus granulosus carbonic anhydrase 0.0458 0.3027 0.3027

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 6.25 ug ml-1 Antitubercular activity against multidrug-resistant Mycobacterium tuberculosis after 6 weeks ChEMBL. No reference
MIC (functional) = 12.5 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv after 6 weeks ChEMBL. No reference

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

No literature references available for this target.

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