Detailed information for compound 260794

Basic information

Technical information
  • TDR Targets ID: 260794
  • Name: 7-[(3,5-difluorophenyl)methyl]-6-(4-methylsul fonylphenyl)-2,3-dihydro-1,4-benzodioxine
  • MW: 416.438 | Formula: C22H18F2O4S
  • H donors: 0 H acceptors: 2 LogP: 4.62 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cc(cc(c1)F)Cc1cc2OCCOc2cc1c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C22H18F2O4S/c1-29(25,26)19-4-2-15(3-5-19)20-13-22-21(27-6-7-28-22)11-16(20)8-14-9-17(23)12-18(24)10-14/h2-5,9-13H,6-8H2,1H3
  • InChiKey: ZDSMJONZCQGFQM-UHFFFAOYSA-N  

Network

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Synonyms

  • 7-(3,5-difluorobenzyl)-6-(4-mesylphenyl)-2,3-dihydro-1,4-benzodioxine

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 leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1375 0.7514 1
Entamoeba histolytica carbonic anhydrase, putative 0.1375 0.7514 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.1199 0.6353 0.9545
Trichomonas vaginalis conserved hypothetical protein 0.1752 1 0.5
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.09 0.4378 0.7358
Echinococcus multilocularis carbonic anhydrase II 0.1199 0.6353 1
Trypanosoma brucei carbonic anhydrase-like protein 0.1199 0.6353 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1199 0.6353 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1199 0.6353 0.9545
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1199 0.6353 0.7877
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1199 0.6353 1
Onchocerca volvulus 0.0236 0 0.5
Loa Loa (eye worm) hypothetical protein 0.123 0.6558 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1199 0.6353 1
Leishmania major carbonic anhydrase family protein, putative 0.1375 0.7514 1
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1125 0.5864 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1199 0.6353 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1199 0.6353 0.7877
Toxoplasma gondii hypothetical protein 0.0546 0.2046 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1752 1 0.5
Echinococcus granulosus carbonic anhydrase II 0.1199 0.6353 1
Plasmodium falciparum carbonic anhydrase 0.0546 0.2046 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0748 0.3377 0.5578
Schistosoma mansoni carbonic anhydrase 0.1375 0.7514 1
Onchocerca volvulus Putative sulfate transporter 0.0236 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 15 % In vitro average percent Inhibition of Prostaglandin G/H synthase 2 (COX-2) at a concentration of 1 microM determined in human whole blood by human whole blood (HWB) assay ChEMBL. 14640557
Inhibition (binding) = 15 % In vitro average percent Inhibition of Prostaglandin G/H synthase 2 (COX-2) at a concentration of 1 microM determined in human whole blood by human whole blood (HWB) assay ChEMBL. 14640557
Inhibition (binding) = 40 % In vitro average percent Inhibition of Prostaglandin G/H synthase 2 (COX-2) at a concentration of 10 microM determined by human whole blood (HWB) assay ChEMBL. 14640557
Inhibition (binding) = 40 % In vitro average percent Inhibition of Prostaglandin G/H synthase 2 (COX-2) at a concentration of 10 microM determined by human whole blood (HWB) assay ChEMBL. 14640557
Inhibition (binding) = 70 % In vitro average percent Inhibition of Prostaglandin G/H synthase 1 (COX-1) at a concentration of 100 microM determined in human whole blood by human whole blood (HWB) assay ChEMBL. 14640557
Inhibition (binding) = 70 % In vitro average percent Inhibition of Prostaglandin G/H synthase 1 (COX-1) at a concentration of 100 microM determined in human whole blood by human whole blood (HWB) assay ChEMBL. 14640557

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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