Detailed information for compound 993940

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 348.234 | Formula: C17H18BrNO2
  • H donors: 1 H acceptors: 1 LogP: 2.97 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCOC(C1)(O)c1ccc(cc1)c1ccc(cc1)Br
  • InChi: 1S/C17H18BrNO2/c1-19-10-11-21-17(20,12-19)15-6-2-13(3-7-15)14-4-8-16(18)9-5-14/h2-9,20H,10-12H2,1H3
  • InChiKey: NALOOEVGTGAOHW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Squalene synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania mexicana farnesyltransferase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania donovani farnesyltransferase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma brucei squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania infantum squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Candida albicans squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma cruzi squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma cruzi squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma brucei gambiense farnesyltransferase, putative,squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Trypanosoma congolense squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470
Candida albicans squalene synthase similar to S. cerevisiae ERG9 (YHR190W) involved in ergosterol biosynthesis Get druggable targets OG5_129470 All targets in OG5_129470
Leishmania braziliensis squalene synthase, putative Get druggable targets OG5_129470 All targets in OG5_129470

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 aminopeptidase N 0.0856 1 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0252 0 0.5
Onchocerca volvulus 0.0856 1 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0252 0 0.5
Entamoeba histolytica aminopeptidase, putative 0.0252 0 0.5
Trypanosoma brucei squalene synthase, putative 0.0303 0.0842 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0692 0.7295 0.8549
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0252 0 0.5
Trypanosoma cruzi squalene synthase, putative 0.0303 0.0842 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0252 0 0.5
Leishmania major squalene synthase, putative 0.0303 0.0842 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0252 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0767 0.8533 1
Loa Loa (eye worm) hypothetical protein 0.0604 0.5828 0.683
Echinococcus multilocularis aminopeptidase N 0.0856 1 1
Trypanosoma cruzi squalene synthase, putative 0.0303 0.0842 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 uM Inhibition of squalene synthase in rat liver microsome measured by conversion of [3H]FPP to squalene ChEMBL. 18754614

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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