Detailed information for compound 335872

Basic information

Technical information
  • TDR Targets ID: 335872
  • Name: (Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfony lphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoi c acid
  • MW: 473.446 | Formula: C23H17F2NO6S
  • H donors: 1 H acceptors: 6 LogP: 3.48 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccnc1)OC/C(=C(/c1ccc(c(c1)F)F)\C(=O)O)/c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C23H17F2NO6S/c1-33(30,31)17-7-4-14(5-8-17)18(13-32-23(29)16-3-2-10-26-12-16)21(22(27)28)15-6-9-19(24)20(25)11-15/h2-12H,13H2,1H3,(H,27,28)/b21-18+
  • InChiKey: XPOORJOQAUCKJE-DYTRJAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[oxo(3-pyridyl)methoxy]-2-butenoic acid
  • (Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-pyridin-3-ylcarbonyloxy-but-2-enoic acid
  • (Z)-2-(3,4-difluorophenyl)-3-(4-mesylphenyl)-4-nicotinoyloxy-but-2-enoic acid

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 prolyl oligopeptidase family protein 0.0628 0.6266 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0628 0.6266 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0568 0.5432 0.8669
Loa Loa (eye worm) prolyl oligopeptidase 0.0628 0.6266 1
Loa Loa (eye worm) hypothetical protein 0.025 0.097 0.1319
Trypanosoma cruzi hypothetical protein, conserved 0.0291 0.1555 0.3892
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0434 0.3551 0.5667
Loa Loa (eye worm) hypothetical protein 0.0497 0.444 0.7007
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0209 0.0407 0.0649
Trypanosoma brucei prolyl endopeptidase 0.0434 0.3551 1
Brugia malayi Trypsin family protein 0.0497 0.444 0.7007
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0238 0.0807 0.1605
Echinococcus granulosus prolyl endopeptidase 0.0434 0.3551 0.5026
Onchocerca volvulus 0.0291 0.1555 0.2277
Trypanosoma cruzi prolyl endopeptidase 0.0434 0.3551 1
Onchocerca volvulus 0.0497 0.444 0.7007
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0238 0.0807 0.1289
Toxoplasma gondii kringle domain-containing protein 0.0291 0.1555 0.0813
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0628 0.6266 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0238 0.0807 0.1605
Loa Loa (eye worm) hypothetical protein 0.0434 0.3551 0.5549
Brugia malayi Muscle positioning protein 4 0.025 0.097 0.1319
Loa Loa (eye worm) hypothetical protein 0.0291 0.1555 0.2277
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0238 0.0807 0.1605
Onchocerca volvulus Prolyl endopeptidase homolog 0.0434 0.3551 0.5549
Brugia malayi Protein kinase domain containing protein 0.0291 0.1555 0.2277
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0628 0.6266 1
Schistosoma mansoni hypothetical protein 0.0192 0.0166 0.0264
Leishmania major hypothetical protein, conserved 0.0291 0.1555 0.3892
Brugia malayi prolyl oligopeptidase family protein 0.0434 0.3551 0.5549
Plasmodium falciparum cysteine repeat modular protein 1 0.0291 0.1555 0.5
Schistosoma mansoni hypothetical protein 0.0291 0.1555 0.2482
Toxoplasma gondii PAN domain-containing protein 0.0894 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0238 0.0807 0.1052
Brugia malayi Kringle domain containing protein 0.0291 0.1555 0.2277
Onchocerca volvulus 0.025 0.097 0.1319
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0434 0.3551 1
Toxoplasma gondii prolyl endopeptidase 0.0434 0.3551 0.2984
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0497 0.444 0.7086
Loa Loa (eye worm) TK/ROR protein kinase 0.0291 0.1555 0.2277
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0238 0.0807 0.1605
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0201 0.0283 0.5
Echinococcus multilocularis prolyl endopeptidase 0.0434 0.3551 0.5026
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0347 0.233 1
Onchocerca volvulus 0.0353 0.2415 0.3688
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0628 0.6266 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0434 0.3551 0.5667
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0201 0.0283 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0291 0.1555 0.1369
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0291 0.1555 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0238 0.0807 0.1605
Loa Loa (eye worm) hypothetical protein 0.0497 0.444 0.7007
Echinococcus granulosus tissue type plasminogen activator 0.0291 0.1555 0.1369

Activities

Activity type Activity value Assay description Source Reference
Concentration (functional) NA 0 uM Plasma concentration of compound 1 in Sprague-Dawley rats upon 2 mg/kg iv dose of prodrug after 30 minutes; NA=Not applicable ChEMBL. 15936193

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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