Detailed information for compound 215847

Basic information

Technical information
  • TDR Targets ID: 215847
  • Name: 4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl) butyl 2,2,2-trifluoroacetate
  • MW: 384.37 | Formula: C18H15F3O4S
  • H donors: 0 H acceptors: 2 LogP: 4.89 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(F)(F)F)OCCCCc1ccc2c(c1)C(=O)c1sccc1CO2
  • InChi: 1S/C18H15F3O4S/c19-18(20,21)17(23)24-7-2-1-3-11-4-5-14-13(9-11)15(22)16-12(10-25-14)6-8-26-16/h4-6,8-9H,1-3,7,10H2
  • InChiKey: QUKRPXMGMXBAMC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,2,2-trifluoroacetic acid 4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl ester
  • 4-(10-oxo-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl 2,2,2-trifluoroethanoate
  • 2,2,2-trifluoroacetic acid 4-(10-keto-4H-thieno[3,2-c][1]benzoxepin-8-yl)butyl ester

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
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0356 0.3878 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0139 0.1404 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.004 0.0273 0.0703
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0356 0.3878 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0356 0.3878 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.004 0.0273 0.0019
Echinococcus granulosus lysosomal alpha glucosidase 0.0179 0.1864 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.027 0.0115
Echinococcus multilocularis lysosomal alpha glucosidase 0.0179 0.1864 0.1734
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0139 0.1404 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0139 0.1404 0.362
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0157 0.0843
Schistosoma mansoni alpha glucosidase 0.004 0.0273 0.031
Schistosoma mansoni alpha-glucosidase 0.0154 0.1579 0.3822
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0157 0.0405
Schistosoma mansoni transcription factor LCR-F1 0.004 0.027 0.0304
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0356 0.3878 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.004 0.0273 0.0019
Brugia malayi Glycosyl hydrolases family 31 protein 0.0179 0.1864 0.4807
Echinococcus granulosus neutral alpha glucosidase AB 0.004 0.0273 0.0676
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0139 0.1404 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.027 0.0663
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0356 0.3878 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0179 0.1864 1
Leishmania major dihydroorotate dehydrogenase 0.0356 0.3878 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0356 0.3878 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0139 0.1404 0.7302
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0356 0.3878 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0139 0.1404 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0139 0.1404 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0139 0.1404 0.3137
Brugia malayi intermediate filament protein 0.003 0.0157 0.0405
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0356 0.3878 0.5
Echinococcus multilocularis neutral alpha glucosidase AB 0.004 0.0273 0.0117
Loa Loa (eye worm) intermediate filament protein 0.003 0.0157 0.0843
Onchocerca volvulus 0.0104 0.1002 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0139 0.1404 0.1266
Schistosoma mansoni hypothetical protein 0.004 0.027 0.0304
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0139 0.1404 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0356 0.3878 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0139 0.1404 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0356 0.3878 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.004 0.0273 0.1462
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0356 0.3878 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0179 0.1864 0.1734
Loa Loa (eye worm) hypothetical protein 0.003 0.0157 0.0843
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0356 0.3878 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0139 0.1404 0.7302
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0356 0.3878 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0151 0.081
Plasmodium falciparum dihydroorotate dehydrogenase 0.0356 0.3878 0.5
Schistosoma mansoni alpha-glucosidase 0.0154 0.1579 0.3822
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0139 0.1404 0.1266
Brugia malayi hypothetical protein 0.004 0.027 0.0697

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 9.1 mg kg-1 Ability of the compound to inhibit phenylquinone induced writhing in rat administered perorally ChEMBL. 6607999
ED50 (functional) = 16.5 mg kg-1 Ability of the compound to inhibit Carrageenan-induced paw edema in rat administered perorally ChEMBL. 6607999
Inhibition (functional) = 50 % Ability of the compound to inhibit gastric irritation in rat at dose 300 mg/kg administered perorally. ChEMBL. 6607999

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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