Detailed information for compound 516146

Basic information

Technical information
  • TDR Targets ID: 516146
  • Name: 3,3-dimethyl-7-(1-phenylethenyl)-1,2,4-trioxe pane
  • MW: 234.291 | Formula: C14H18O3
  • H donors: 0 H acceptors: 0 LogP: 3.39 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C(c1ccccc1)C1CCOC(OO1)(C)C
  • InChi: 1S/C14H18O3/c1-11(12-7-5-4-6-8-12)13-9-10-15-14(2,3)17-16-13/h4-8,13H,1,9-10H2,2-3H3
  • InChiKey: YGVDUFMVBSMLGI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,3-dimethyl-7-(1-phenylvinyl)-1,2,4-trioxepane

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
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0068 0.5568 0.5568
Trypanosoma brucei glucose transporter, putative 0.0032 0.1308 0.1538
Trypanosoma brucei glucose transporter, putative 0.0032 0.1308 0.1538
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0092 0.8505 0.8505
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0092 0.8505 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0092 0.8505 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.0032 0.1308 0.1538
Leishmania major eukaryotic translation initiation factor-like protein 0.0068 0.5568 0.6547
Brugia malayi translation initiation factor 4E 0.0068 0.5568 0.5568
Trichomonas vaginalis glucose transporter, putative 0.0032 0.1308 0.1308
Trypanosoma brucei glucose transporter, putative 0.0032 0.1308 0.1538
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.1308 0.1308
Plasmodium falciparum hexose transporter 0.0104 1 1
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0068 0.5568 0.6547
Trypanosoma cruzi hexose transporter, putative 0.0032 0.1308 0.1538
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0068 0.5568 0.5
Trypanosoma brucei glucose transporter, putative 0.0032 0.1308 0.1538
Schistosoma mansoni glucose transport protein 0.0104 1 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0104 1 1
Trypanosoma brucei glucose transporter, putative 0.0032 0.1308 0.1538
Giardia lamblia Guanine phosphoribosyltransferase 0.0092 0.8505 1
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0092 0.8505 0.8505
Trichomonas vaginalis sugar transporter, putative 0.0032 0.1308 0.1308
Echinococcus multilocularis General substrate transporter 0.009 0.8228 0.8228
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0092 0.8505 1
Treponema pallidum phosphoribosylpyrophosphate synthetase 0.0022 0 0.5
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0068 0.5568 0.5
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0068 0.5568 0.5568
Trypanosoma cruzi hexose transporter, putative 0.0032 0.1308 0.1538
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0092 0.8505 0.8505
Toxoplasma gondii facilitative glucose transporter GT1 0.0104 1 1
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0092 0.8505 0.8505
Schistosoma mansoni glucose transport protein 0.0104 1 1
Loa Loa (eye worm) translation initiation factor 4E 0.0068 0.5568 0.5568
Trichomonas vaginalis glucose transporter, putative 0.0032 0.1308 0.1308
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.007 0.5905 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0104 1 1
Trypanosoma brucei glucose transporter, putative 0.0032 0.1308 0.1538
Trichomonas vaginalis sugar transporter, putative 0.0032 0.1308 0.1308
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0092 0.8505 0.8505
Schistosoma mansoni hypothetical protein 0.0104 1 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0068 0.5568 0.5568
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0092 0.8505 0.8505
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0068 0.5568 0.6547
Leishmania major glucose transporter, lmgt2 0.0032 0.1308 0.1538
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0104 1 1
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0092 0.8505 1
Trypanosoma brucei glucose transporter 1E 0.0032 0.1308 0.1538
Wolbachia endosymbiont of Brugia malayi amidophosphoribosyltransferase 0.0022 0 0.5
Trypanosoma cruzi hexose transporter 0.0032 0.1308 0.1538
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0068 0.5568 0.5568
Echinococcus granulosus General substrate transporter 0.009 0.8228 0.8228
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0104 1 1
Leishmania major eukaryotic translation initiation factor-like 0.0068 0.5568 0.6547
Trypanosoma brucei THT1 - hexose transporter, putative 0.0032 0.1308 0.1538
Leishmania major glucose transporter, lmgt3 0.0032 0.1308 0.1538
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0068 0.5568 0.6547
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0092 0.8505 1
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.1308 0.1308
Trypanosoma cruzi hexose transporter, putative 0.0032 0.1308 0.1538
Trypanosoma brucei THT1 - hexose transporter, putative 0.0032 0.1308 0.1538
Trypanosoma brucei glucose transporter 2A 0.0032 0.1308 0.1538
Onchocerca volvulus 0.0092 0.8505 1
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0092 0.8505 0.8505
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.0068 0.5568 0.6547
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0092 0.8505 0.8505
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0104 1 1
Leishmania major glucose transporter, lmgt1 0.0032 0.1308 0.1538
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0092 0.8505 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0068 0.5568 0.5568
Trichomonas vaginalis conserved hypothetical protein 0.0104 1 1
Plasmodium vivax hexose transporter 0.0104 1 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0092 0.8505 0.8505
Wolbachia endosymbiont of Brugia malayi orotate phosphoribosyltransferase 0.0022 0 0.5
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0068 0.5568 0.5568
Trichomonas vaginalis sugar transporter, putative 0.0032 0.1308 0.1308
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0104 1 1
Leishmania major glucose transporter/membrane transporter D2, putative 0.0032 0.1308 0.1538
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0092 0.8505 1
Treponema pallidum hypothetical protein 0.0022 0 0.5
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0092 0.8505 0.8505
Trypanosoma brucei glucose transporter, putative 0.0032 0.1308 0.1538
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0104 1 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0092 0.8505 1
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0068 0.5568 0.5568
Trypanosoma brucei glucose transporter, putative 0.0032 0.1308 0.1538
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.007 0.5905 1
Schistosoma mansoni glucose transport protein 0.0104 1 1
Leishmania major xanthine phosphoribosyltransferase 0.0092 0.8505 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0092 0.8505 1
Loa Loa (eye worm) sugar transporter 0.0104 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0104 1 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0092 0.8505 0.8505
Treponema pallidum adenine phosphoribosyltransferase 0.0022 0 0.5
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0068 0.5568 0.5568

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 87.31 % Antimarial activity against multidrug resistant Plasmodium yoelii in Swiss mouse assessed as suppression of parasitaemia at 96 mg/kg, im after 4 days ChEMBL. 18054238
Activity (functional) = 87.31 % Antimarial activity against multidrug resistant Plasmodium yoelii in Swiss mouse assessed as suppression of parasitaemia at 96 mg/kg, im after 4 days ChEMBL. 18054238
Activity (functional) = 92.38 % Antimarial activity against multidrug resistant Plasmodium yoelii in Swiss mouse assessed as suppression of parasitaemia at 96 mg/kg, po after 4 days ChEMBL. 18054238
Activity (functional) = 92.38 % Antimarial activity against multidrug resistant Plasmodium yoelii in Swiss mouse assessed as suppression of parasitaemia at 96 mg/kg, po after 4 days ChEMBL. 18054238

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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