Detailed information for compound 15339

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 263.7 | Formula: C13H12ClN2O2-
  • H donors: 1 H acceptors: 3 LogP: 2.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C=C\c1ccc(cc1)Cn1ccnc1.[Cl-]
  • InChi: 1S/C13H12N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);1H/p-1/b6-5+;
  • InChiKey: CWKFWBJJNNPGAM-IPZCTEOASA-M  


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 granulosus geminin 0.0205 0.1093 0.1093
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.0292 0.0292
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0292 0.0292
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0807 0.4634 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0292 0.0292
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0292 0.0292
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1721 1 1
Loa Loa (eye worm) hypothetical protein 0.0708 0.4053 0.4053
Brugia malayi CHE-14 protein 0.0708 0.4053 0.4053
Echinococcus granulosus sterol regulatory element binding protein 0.0708 0.4053 0.4053
Echinococcus granulosus Protein patched homolog 1 0.0708 0.4053 0.4053
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1721 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.0292 1
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1721 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1721 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.0292 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0708 0.4053 0.4053
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0708 0.4053 0.4053
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0292 0.0292
Echinococcus multilocularis protein dispatched 1 0.0708 0.4053 0.4053
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0292 0.0292
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0807 0.4634 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1721 1 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0708 0.4053 0.4053
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0292 0.0292
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1721 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0807 0.4634 1
Loa Loa (eye worm) hypothetical protein 0.1721 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0708 0.4053 0.4053
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Schistosoma mansoni patched 1 0.0708 0.4053 0.4053
Echinococcus multilocularis geminin 0.0205 0.1093 0.1093
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0807 0.4634 1
Schistosoma mansoni hypothetical protein 0.0205 0.1093 0.1093
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1721 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0708 0.4053 0.8747
Echinococcus multilocularis Niemann Pick C1 protein 0.0708 0.4053 0.4053
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0292 0.0292
Schistosoma mansoni hypothetical protein 0.0205 0.1093 0.1093
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1721 1 1
Echinococcus multilocularis protein patched 0.0708 0.4053 0.4053

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM Inhibitory activity against human thromboxane synthetase ChEMBL. 7199088

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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