Detailed information for compound 1049876

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 290.786 | Formula: C13H23ClN2O3
  • H donors: 3 H acceptors: 3 LogP: -0.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@H](C(=O)N[C@H]1CC(=C)C[C@H]1C(=O)O)CC(C)C.Cl
  • InChi: 1S/C13H22N2O3.ClH/c1-7(2)4-10(14)12(16)15-11-6-8(3)5-9(11)13(17)18;/h7,9-11H,3-6,14H2,1-2H3,(H,15,16)(H,17,18);1H/t9-,10+,11+;/m1./s1
  • InChiKey: BDOPINVVSWABEN-FHGSKDHASA-N  


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
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0246 1 1
Trypanosoma brucei oxidoreductase, putative 0.003 0 0.5
Leishmania major d-xylulose reductase, putative 0.003 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.003 0 0.5
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1 0.0216 0.8612 0.8612
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 0.0246 1 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.003 0 0.5
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.003 0 0.5
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.0246 1 1
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.003 0 0.5
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0246 1 1
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0246 1 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.003 0 0.5
Wolbachia endosymbiont of Brugia malayi NADPH:quinone reductase 0.003 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.003 0 0.5
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase 0.0246 1 1
Leishmania major quinone oxidoreductase, putative 0.003 0 0.5
Onchocerca volvulus Putative alcohol dehydrogenase 0.0246 1 1
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB 0.0246 1 1
Leishmania major oxidoreductase-like protein 0.003 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.003 0 0.5
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.0246 1 1
Schistosoma mansoni alcohol dehydrogenase 0.0246 1 1
Trypanosoma brucei oxidoreductase, putative 0.003 0 0.5
Mycobacterium tuberculosis Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0216 0.8612 0.8612
Trichomonas vaginalis alcohol dehydrogenase, putative 0.003 0 0.5
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD 0.0246 1 1
Entamoeba histolytica NADP-dependent alcohol dehydrogenase 0.003 0 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.003 0 0.5
Leishmania major oxidoreductase, putative 0.003 0 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.003 0 0.5
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.003 0 0.5
Leishmania major NADP-dependent alcohol dehydrogenase, putative 0.003 0 0.5
Trichomonas vaginalis alcohol dehydrogenase, putative 0.003 0 0.5
Trypanosoma cruzi oxidoreductase, putative 0.003 0 0.5
Trypanosoma cruzi oxidoreductase, putative 0.003 0 0.5
Leishmania major zinc binding dehydrogenase-like protein 0.003 0 0.5
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.003 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2 mg l-1 In vitro inhibitory activity against Candida albicans ChEMBL. 12565945

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Candida albicans ChEMBL23 12565945

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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