Detailed information for compound 63412

Basic information

Technical information
  • TDR Targets ID: 63412
  • Name: 2-(4-chlorophenyl)-4-[(4-chlorophenyl)sulfany lmethyl]-1-(4-methylsulfonylphenyl)imidazole
  • MW: 489.437 | Formula: C23H18Cl2N2O2S2
  • H donors: 0 H acceptors: 3 LogP: 5.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1nc(cn1c1ccc(cc1)S(=O)(=O)C)CSc1ccc(cc1)Cl
  • InChi: 1S/C23H18Cl2N2O2S2/c1-31(28,29)22-12-8-20(9-13-22)27-14-19(15-30-21-10-6-18(25)7-11-21)26-23(27)16-2-4-17(24)5-3-16/h2-14H,15H2,1H3
  • InChiKey: PNCYQEPCKYNHPP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-chlorophenyl)-4-[[(4-chlorophenyl)thio]methyl]-1-(4-methylsulfonylphenyl)imidazole
  • 2-(4-chlorophenyl)-4-[[(4-chlorophenyl)thio]methyl]-1-(4-mesylphenyl)imidazole

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
Schistosoma mansoni chromatin regulatory protein sir2 0.0219 0.2858 0.2858
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0219 0.2858 0.2858
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0532 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0532 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0219 0.2858 0.2858
Loa Loa (eye worm) transcriptional regulator 0.0532 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0532 1 1
Giardia lamblia Hypothetical protein 0.0532 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0219 0.2858 0.2858
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0532 1 1
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0095 0 0.5
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0095 0 0.5
Plasmodium vivax NAD-dependent deacetylase, putative 0.0095 0 0.5
Toxoplasma gondii histone deacetylase SIR2 0.0095 0 0.5
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0532 1 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0532 1 1
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0219 0.2858 0.2858
Brugia malayi NAD-dependent deacetylase SIRT1 0.0219 0.2858 0.2858
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0219 0.2858 0.2858
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0532 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0532 1 1
Mycobacterium ulcerans NAD-dependent deacetylase 0.0095 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0219 0.2858 0.2858
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0532 1 1
Leishmania major silent information regulator 2, putative 0.0532 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0219 0.2858 0.2858
Echinococcus granulosus chromatin regulatory protein sir2 0.0532 1 1
Plasmodium vivax hypothetical protein, conserved 0.0095 0 0.5
Toxoplasma gondii histone deacetylase SIR2-like 0.0095 0 0.5
Schistosoma mansoni chromatin regulatory protein sir2 0.0532 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.0695 0.0695
Schistosoma mansoni chromatin regulatory protein sir2 0.0532 1 1
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0095 0 0.5
Echinococcus multilocularis chromatin regulatory protein sir2 0.0532 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0219 0.2858 0.2858
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0532 1 1
Mycobacterium ulcerans Sir2-like regulatory protein 0.0095 0 0.5

Activities

Activity type Activity value Assay description Source Reference
-Log IC50 (binding) = 1.3 Inhibitory activity against prostaglandin G/H synthase 2 (COX-2) ChEMBL. 12383010
IC50 (binding) = 1.3 Inhibitory activity against prostaglandin G/H synthase 2 (COX-2) ChEMBL. 12383010
IC50 (binding) = 0.05 uM Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50% ChEMBL. 9171873
IC50 (binding) = 0.05 uM Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50% ChEMBL. 9171873
IC50 (binding) > 100 uM Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50% ChEMBL. 9171873
IC50 (binding) > 100 uM Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50% ChEMBL. 9171873
Inhibition (functional) = 0 % In vivo inhibition of prostaglandin production at screening dosage of 2 mpk in carrageenan - induced air pouch model in rat ChEMBL. 9171873

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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