Detailed information for compound 224395

Basic information

Technical information
  • TDR Targets ID: 224395
  • Name: 3-fluoro-4-[5-(4-methylsulfanylphenyl)-3-(tri fluoromethyl)pyrazol-1-yl]benzenesulfonamide
  • MW: 431.428 | Formula: C17H13F4N3O2S2
  • H donors: 1 H acceptors: 3 LogP: 3.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccc(cc1)c1cc(nn1c1ccc(cc1F)S(=O)(=O)N)C(F)(F)F
  • InChi: 1S/C17H13F4N3O2S2/c1-27-11-4-2-10(3-5-11)15-9-16(17(19,20)21)23-24(15)14-7-6-12(8-13(14)18)28(22,25)26/h2-9H,1H3,(H2,22,25,26)
  • InChiKey: KUMPFBFGBNPMID-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-fluoro-4-[5-[4-(methylthio)phenyl]-3-(trifluoromethyl)-1-pyrazolyl]benzenesulfonamide
  • 3-fluoro-4-[5-[4-(methylthio)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) Starlite/ChEMBL References

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
Loa Loa (eye worm) hypothetical protein 0.1179 0.5 0.5
Toxoplasma gondii hypothetical protein 0.1179 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1179 0.5 0.5
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.1179 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 6.65 ug hr ml-1 Pharmacokinetic parameter AUC(area under curve) was determined in male Wistar rat after 100 mg/kg oral dose of the compound ChEMBL. 12954051
Cmax (ADMET) = 3.21 ug ml-1 Pharmacokinetic parameter Cmax was determined in male Wistar rat after 100 mg/kg oral dose of the compound ChEMBL. 12954051
IC50 (binding) = 0.034 uM In vitro inhibition of the compound against human Prostaglandin G/H synthase 2 ChEMBL. 12954051
IC50 (binding) = 0.034 uM In vitro inhibition of the compound against human Prostaglandin G/H synthase 2 ChEMBL. 12954051
IC50 (binding) = 24.3 uM In vitro inhibition of the compound against Prostaglandin G/H synthase 1 from ram seminal vesicles ChEMBL. 12954051
IC50 (binding) = 24.3 uM In vitro inhibition of the compound against Prostaglandin G/H synthase 1 from ram seminal vesicles ChEMBL. 12954051
Inhibition (binding) = 29 % In vitro inhibition of Prostaglandin G/H synthase 1 (from ram seminal vesicles) at a concentration of 10 M ChEMBL. 12954051
Inhibition (binding) = 29 % In vitro inhibition of Prostaglandin G/H synthase 1 (from ram seminal vesicles) at a concentration of 10 M ChEMBL. 12954051
Inhibition (functional) = 33 % Evaluated in vivo for antiinflammatory activity at 30 mg/kg oral dose in the carrageenan-induced rat paw edema (male Wistar rat) ChEMBL. 12954051
Inhibition (binding) = 88 % In vitro inhibition of human Prostaglandin G/H synthase 2 (expressed in sf9 insect cells using baculovirus) enzyme at a concentration of 10 M ChEMBL. 12954051
Inhibition (binding) = 88 % In vitro inhibition of human Prostaglandin G/H synthase 2 (expressed in sf9 insect cells using baculovirus) enzyme at a concentration of 10 M ChEMBL. 12954051
logP (ADMET) = 3.81 Partition coefficient (logP) ChEMBL. 12954051
Selectivity index (binding) = 714 In vitro selectivity of the compound against COX-1 to that of COX-2 was determined ChEMBL. 12954051
Selectivity index (binding) = 714 In vitro selectivity of the compound against COX-1 to that of COX-2 was determined ChEMBL. 12954051
T max (ADMET) = 1.26 hr Pharmacokinetic parameter Tmax was determined in male Wistar rat after 100 mg/kg oral dose of the compound ChEMBL. 12954051

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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