Detailed information for compound 268780

Basic information

Technical information
  • TDR Targets ID: 268780
  • Name: 5-(4-methylsulfonylphenyl)-6-phenyl-[1,3]thia zolo[2,3-e][1,2,4]triazole
  • MW: 355.434 | Formula: C17H13N3O2S2
  • H donors: 0 H acceptors: 4 LogP: 3.41 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)c1ccc(cc1)c1sc2n(c1c1ccccc1)ncn2
  • InChi: 1S/C17H13N3O2S2/c1-24(21,22)14-9-7-13(8-10-14)16-15(12-5-3-2-4-6-12)20-17(23-16)18-11-19-20/h2-11H,1H3
  • InChiKey: KFYRACZHGALBMT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(4-methylsulfonylphenyl)-6-phenyl-thiazolo[2,3-e][1,2,4]triazole
  • 5-(4-methylsulfonylphenyl)-6-phenylthiazolo[2,3-e][1,2,4]triazole
  • 5-(4-mesylphenyl)-6-phenyl-thiazolo[2,3-e][1,2,4]triazole

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 No 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 Peroxidasin homolog 0.0032 0 0.5
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0106 1 1
Mycobacterium leprae POSSIBLE TRANSMEMBRANE PHOSPHOLIPID BIOSYNTHESIS BIFUNCTIONAL ENZYME PLSC: PUTATIVE L-3-PHOSPHOSERINE PHOSPHATASE (O-PHOSPHOSERI 0.0106 1 0.5
Plasmodium falciparum 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0106 1 0.5
Leishmania major 1-acyl-sn-glycerol-3-phosphateacyltransferase-like protein, putative 0.0106 1 0.5
Onchocerca volvulus 0.0032 0 0.5
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0106 1 1
Plasmodium vivax 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0106 1 0.5
Onchocerca volvulus Peroxidase homolog 0.0032 0 0.5
Echinococcus multilocularis Phospholipid glycerol acyltransferase 0.0106 1 1
Toxoplasma gondii acyltransferase domain-containing protein 0.0106 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.9412 0.9412
Onchocerca volvulus 0.0032 0 0.5
Chlamydia trachomatis glycerol-3-phosphate acyltransferase 0.0106 1 0.5
Wolbachia endosymbiont of Brugia malayi 1-acyl-sn-glycerol-3-phosphate acyltransferase 0.0106 1 0.5
Onchocerca volvulus Dual oxidase homolog 0.0032 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0032 0 0.5
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0106 1 1
Onchocerca volvulus Peroxidasin homolog 0.0032 0 0.5
Trypanosoma cruzi 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0106 1 0.5
Trypanosoma brucei 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0106 1 0.5
Onchocerca volvulus 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0032 0 0.5
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0106 1 1
Mycobacterium ulcerans bifunctional transmembrane phospholipid biosynthesis enzyme PlsC 0.0106 1 0.5
Treponema pallidum lysophosphatidic acid acyltransferase 0.0106 1 0.5
Mycobacterium tuberculosis 1-acylglycerol-3-phosphate O-acyltransferase 0.0106 1 1
Echinococcus granulosus Phospholipid glycerol acyltransferase 0.0106 1 1
Schistosoma mansoni transcription factor 0.0101 0.9412 0.9412
Mycobacterium ulcerans 1-acylglycerol-3-phosphate O-acyltransferase 0.0106 1 0.5
Echinococcus granulosus Msx-like 0.0101 0.9412 0.9412
Toxoplasma gondii acyltransferase domain-containing protein 0.0106 1 0.5
Loa Loa (eye worm) acyltransferase 0.0106 1 1
Echinococcus multilocularis homeobox 0.0101 0.9412 0.9412
Schistosoma mansoni 1-acyl-sn-glycerol-3-phosphate o-acyltransferase 0.0106 1 1

Activities

Activity type Activity value Assay description Source Reference
Clearance (ADMET) = 13 ml min-1 g-1 Plasama clearance of the compound was determined in rat ChEMBL. No reference
Cmax (ADMET) = 7.2 uM Maximum concentration of the compound at 4 hr after administration of 5 mg/kg dose peroral in rat ChEMBL. No reference
ED50 (functional) = 1 mg kg-1 Intrinsic activity of the compound was determined in the rat pyresis assay ChEMBL. No reference
ED50 (functional) = 1.7 mg kg-1 Intrinsic activity of the compound was determined in the rat paw edema model ChEMBL. No reference
F (ADMET) ~ 100 % Bioavailability of the compound was determined at 4 hr after administration of 5 mg/kg dose peroral in rat ChEMBL. No reference
IC50 (binding) = 2 Inhibition of COX2 (unknown origin) expressed in CHO cells ChEMBL. No reference
IC50 (binding) = 0.01 uM Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells ChEMBL. No reference
IC50 (binding) = 0.01 uM Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 2 in chinese hamster ovary (CHO) cells ChEMBL. No reference
IC50 (binding) = 2.3 uM In vivo ability to inhibit Prostaglandin G/H synthase 2 in human whole blood assay ChEMBL. No reference
IC50 (binding) = 2.3 uM In vivo ability to inhibit Prostaglandin G/H synthase 2 in human whole blood assay ChEMBL. No reference
IC50 (binding) = 43 uM Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells ChEMBL. No reference
IC50 (binding) = 43 uM Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells ChEMBL. No reference
ID50 (functional) = 1 mg kg-1 Intrinsic activity of the compound was determined in the rat hyperalgesia assay ChEMBL. No reference
Ratio (binding) = 4300 Selectivity for COX-1/COX-2 was determined ChEMBL. No reference
Ratio (binding) = 4300 Selectivity for COX-1/COX-2 was determined ChEMBL. No reference
Recovery (ADMET) > 95 % Percentage recovery of the compound after 3h incubation with rat hapatocytes was determined ChEMBL. No reference

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

No literature references available for this target.

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