Detailed information for compound 60331

Basic information

Technical information
  • TDR Targets ID: 60331
  • Name: 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl) -5-(trifluoromethyl)pyrrole
  • MW: 383.36 | Formula: C18H13F4NO2S
  • H donors: 0 H acceptors: 2 LogP: 4.24 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)n1c(ccc1C(F)(F)F)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C18H13F4NO2S/c1-26(24,25)15-8-2-12(3-9-15)16-10-11-17(18(20,21)22)23(16)14-6-4-13(19)5-7-14/h2-11H,1H3
  • InChiKey: IVKBVCOEPQLLGY-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(4-fluorophenyl)-2-(4-mesylphenyl)-5-(trifluoromethyl)pyrrole

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 0.21 0.5551 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.21 0.5551 0.5478
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0343 0.0085 1
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.3531 1 1
Echinococcus granulosus prolyl endopeptidase 0.0546 0.0717 0.1033
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.3531 1 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0733 0.1298 0.2109
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0316 0 0.5
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.3531 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0733 0.1298 0.0625
Toxoplasma gondii preprocathepsin c precursor, putative 0.3531 1 1
Toxoplasma gondii cathepsin CPC1 0.3531 1 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0316 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0733 0.1298 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0546 0.0717 0.0566
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.3531 1 1
Echinococcus multilocularis prolyl endopeptidase 0.0546 0.0717 0.1033
Trypanosoma brucei prolyl endopeptidase 0.0546 0.0717 0.5528
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.3531 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0546 0.0717 0.0566
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0733 0.1298 1
Loa Loa (eye worm) prolyl oligopeptidase 0.21 0.5551 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.21 0.5551 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0733 0.1298 0.2109
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0733 0.1298 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.21 0.5551 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0733 0.1298 1
Brugia malayi prolyl oligopeptidase family protein 0.0546 0.0717 0.0107
Brugia malayi prolyl oligopeptidase family protein 0.0733 0.1298 0.1295
Toxoplasma gondii cathepsin CPC2 0.1342 0.3193 0.2667
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0733 0.1298 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.21 0.5551 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0546 0.0717 0.5528
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.2193 0.5838 0.5
Trypanosoma cruzi prolyl endopeptidase 0.0546 0.0717 0.5528
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0733 0.1298 0.1156
Loa Loa (eye worm) hypothetical protein 0.0546 0.0717 0.0107

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM In vitro inhibitory activity against human prostaglandin G/H synthase 2 ChEMBL. 9171872
IC50 (binding) > 100 uM In vitro inhibitory activity against human prostaglandin G/H synthase 1 ChEMBL. 9171872
IC50 (binding) > 100 uM In vitro inhibitory activity against human prostaglandin G/H synthase 2 ChEMBL. 9171872
IC50 (binding) > 100 uM In vitro inhibitory activity against human prostaglandin G/H synthase 1 ChEMBL. 9171872

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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