Detailed information for compound 116753

Basic information

Technical information
  • TDR Targets ID: 116753
  • Name: 4-(4-methylsulfonylphenyl)-3-phenyl-1,3-oxazo l-2-one
  • MW: 315.344 | Formula: C16H13NO4S
  • H donors: 0 H acceptors: 3 LogP: 2.33 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1occ(n1c1ccccc1)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C16H13NO4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-16(18)17(15)13-5-3-2-4-6-13/h2-11H,1H3
  • InChiKey: ARBNKJFPDYRWBW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-methylsulfonylphenyl)-3-phenyl-oxazol-2-one
  • 4-(4-methylsulfonylphenyl)-3-phenyl-2-oxazolone
  • 4-(4-mesylphenyl)-3-phenyl-4-oxazolin-2-one
  • 4-(4-mesylphenyl)-3-phenyl-oxazol-2-one

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
Plasmodium falciparum diacylglycerol kinase, putative 0.0083 0.0018 0.5
Trypanosoma cruzi diacylglycerol kinase, putative 0.0083 0.0018 1
Entamoeba histolytica hypothetical protein, conserved 0.2126 1 1
Trypanosoma brucei diacylglycerol kinase, putative 0.0083 0.0018 1
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0083 0.0018 1
Mycobacterium ulcerans diacylglycerol kinase 0.0083 0.0018 0.0018
Plasmodium falciparum diacylglycerol kinase, putative 0.0083 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.0018 0.0018
Trichomonas vaginalis bmru protein, putative 0.0083 0.0018 0.5
Onchocerca volvulus Ceramide kinase 1 homolog 0.0083 0.0018 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0181 0.0496 0.0496
Echinococcus multilocularis sphingosine kinase 1 0.2126 1 1
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0083 0.0018 0.5
Leishmania major hypothetical protein, conserved 0.0083 0.0018 1
Loa Loa (eye worm) ceramide kinase 0.0083 0.0018 0.0018
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0083 0.0018 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0083 0.0018 1
Toxoplasma gondii diacylglycerol kinase, putative 0.0083 0.0018 0.5
Trypanosoma cruzi Sphingosine kinase 0.0083 0.0018 1
Leishmania major hypothetical protein, conserved 0.0083 0.0018 1
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0083 0.0018 0.0018
Onchocerca volvulus 0.0083 0.0018 0.5
Trichomonas vaginalis diacylglycerol kinase, epsilon, putative 0.0083 0.0018 0.5
Brugia malayi hypothetical protein 0.0083 0.0018 0.0367
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0083 0.0018 0.5
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0083 0.0018 1
Plasmodium vivax diacylglycerol kinase, putative 0.0083 0.0018 0.5
Leishmania major sphingosine kinase A, B, putative 0.0083 0.0018 1
Mycobacterium ulcerans hypothetical protein 0.2126 1 1
Trypanosoma brucei Sphingosine kinase 0.0083 0.0018 1
Trichomonas vaginalis bmru protein, putative 0.0083 0.0018 0.5
Loa Loa (eye worm) diacylglycerol kinase 2 0.0083 0.0018 0.0018
Trypanosoma cruzi Sphingosine kinase 0.0083 0.0018 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0018 0.0018
Trichomonas vaginalis sphingosine kinase, putative 0.0083 0.0018 0.5
Schistosoma mansoni sphingoid long chain base kinase 0.2126 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0018 0.0018
Trypanosoma cruzi diacylglycerol kinase, putative 0.0083 0.0018 1
Brugia malayi Diacylglycerol kinase protein 2 0.0083 0.0018 0.0367
Trypanosoma cruzi hypothetical protein, conserved 0.0083 0.0018 1
Leishmania major diacylglycerol kinase, putative 0.0083 0.0018 1
Brugia malayi diacylglycerol kinase 0.0083 0.0018 0.0367
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.2126 1 1
Trichomonas vaginalis sphingosine kinase, putative 0.0083 0.0018 0.5
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0083 0.0018 1
Brugia malayi diacylglycerol kinase 0.0083 0.0018 0.0367
Brugia malayi Cytochrome P450 family protein 0.0181 0.0496 1
Schistosoma mansoni sphingosine kinase A B 0.2126 1 1
Trichomonas vaginalis diacylglycerol kinase, putative 0.0083 0.0018 0.5
Plasmodium vivax diacylglycerol kinase, putative 0.0083 0.0018 0.5
Trichomonas vaginalis diacylglycerol kinase, zeta, iota, putative 0.0083 0.0018 0.5
Mycobacterium tuberculosis Conserved protein 0.2126 1 1
Trichomonas vaginalis diacylglycerol kinase, putative 0.0083 0.0018 0.5
Leishmania major diacylglycerol kinase-like protein 0.0083 0.0018 1
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0083 0.0018 1
Brugia malayi Ceramide kinase 0.0083 0.0018 0.0367
Brugia malayi Eye-specific diacylglycerol kinase 0.0083 0.0018 0.0367

Activities

Activity type Activity value Assay description Source Reference
ED35 (functional) = 24 mg kg-1 Inhibition of carrageenan paw edema in rats ChEMBL. 10649977
IC50 (binding) = 1.474 Binding affinity of the compound towards Prostaglandin G/H synthase 1 ChEMBL. 14552773
IC50 (binding) = 2.796 Binding affinity of the compound towards Prostaglandin G/H synthase 2 ChEMBL. 14552773
IC50 (binding) = 1.6 uM Inhibitory activity against prostaglandin G/H synthase 2 ChEMBL. 10649977
IC50 (binding) = 1.6 uM Inhibitory activity against prostaglandin G/H synthase 2 ChEMBL. 10649977
IC50 (binding) = 33.6 uM Inhibitory activity against prostaglandin G/H synthase 1 ChEMBL. 10649977
IC50 (binding) = 33.6 uM Inhibitory activity against prostaglandin G/H synthase 1 ChEMBL. 10649977
Log IC50 (binding) = 1.474 mM Binding affinity of the compound towards Prostaglandin G/H synthase 1 ChEMBL. 14552773
Log IC50 (binding) = 2.796 mM Binding affinity of the compound towards Prostaglandin G/H synthase 2 ChEMBL. 14552773
Ratio (binding) = 21 Selectivity ratio of COX-1/COX-2 ChEMBL. 10649977
Ratio (binding) = 21 Selectivity ratio of COX-1/COX-2 ChEMBL. 10649977
Selectivity (binding) = 1.322 Ratio of log IC50 Prostaglandin G/H synthase 1 to that of IC50 Prostaglandin G/H synthase 2 ChEMBL. 14552773
Selectivity (binding) = 1.322 Ratio of log IC50 Prostaglandin G/H synthase 1 to that of IC50 Prostaglandin G/H synthase 2 ChEMBL. 14552773

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

2 literature references were collected for this gene.

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