Detailed information for compound 368962

Basic information

Technical information
  • TDR Targets ID: 368962
  • Name: 5-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)p yrazol-1-yl]phenyl]-2H-tetrazole
  • MW: 370.331 | Formula: C18H13F3N6
  • H donors: 1 H acceptors: 4 LogP: 4.05 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)c1cc(nn1c1ccc(cc1)c1n[nH]nn1)C(F)(F)F
  • InChi: 1S/C18H13F3N6/c1-11-2-4-12(5-3-11)15-10-16(18(19,20)21)24-27(15)14-8-6-13(7-9-14)17-22-25-26-23-17/h2-10H,1H3,(H,22,23,25,26)
  • InChiKey: VQNSFIPZNLIAGC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-tetrazole
  • 5-[4-[5-(p-tolyl)-3-(trifluoromethyl)-1-pyrazolyl]phenyl]-2H-tetrazole
  • 5-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2H-1,2,3,4-tetrazole
  • 5-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1-pyrazolyl]phenyl]-2H-tetrazole

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
Ovis aries Cyclooxygenase-1 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
Onchocerca volvulus 0.0079 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0079 0 0.5
Onchocerca volvulus Peroxidasin homolog 0.0079 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Onchocerca volvulus 0.0079 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0085 1 1
Echinococcus granulosus acetylcholinesterase 0.0085 1 1
Brugia malayi Carboxylesterase family protein 0.0085 1 1
Onchocerca volvulus Peroxidase homolog 0.0079 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0085 1 1
Onchocerca volvulus Peroxidasin homolog 0.0079 0 0.5
Onchocerca volvulus Dual oxidase homolog 0.0079 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0085 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0085 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0079 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 1 1
Echinococcus multilocularis acetylcholinesterase 0.0085 1 1
Echinococcus granulosus carboxylesterase 5A 0.0085 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0085 1 1
Echinococcus multilocularis acetylcholinesterase 0.0085 1 1
Onchocerca volvulus 0.0079 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) 0 Gastric toxicity in rat at 20 mg/kg, iv ChEMBL. 16806914
IC50 (binding) = 1.9 nM Inhibition of COX2 ChEMBL. 16806914
IC50 (binding) = 1.9 nM Inhibition of COX2 ChEMBL. 16806914
IC50 (binding) = 4.1 nM Inhibition of COX1 ChEMBL. 16806914
IC50 (binding) = 4.1 nM Inhibition of COX1 ChEMBL. 16806914
Inhibition (functional) = 34.7 % Anti-inflammatory activity against carrageenan-induced paw edema in Sprague-Dawley rat at 3 mg/kg, iv after 5 hrs ChEMBL. 16806914
Inhibition (functional) = 40.2 % Anti-inflammatory activity against carrageenan-induced paw edema in Sprague-Dawley rat at 3 mg/kg, iv after 3 hrs ChEMBL. 16806914
Selectivity index (binding) = 2.16 Selectivity index, IC50 for COX1 over IC50 for COX2 ChEMBL. 16806914
Selectivity index (binding) = 2.16 Selectivity index, IC50 for COX1 over IC50 for COX2 ChEMBL. 16806914
Solubility = 100 mg/ml Aqueous solubility of the compound ChEMBL. 16806914

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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