Detailed information for compound 64540

Basic information

Technical information
  • TDR Targets ID: 64540
  • Name: 2-(3-methylsulfanylphenyl)-1-(4-methylsulfony lphenyl)-4-(trifluoromethyl)imidazole
  • MW: 412.449 | Formula: C18H15F3N2O2S2
  • H donors: 0 H acceptors: 3 LogP: 4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1cccc(c1)c1nc(cn1c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
  • InChi: 1S/C18H15F3N2O2S2/c1-26-14-5-3-4-12(10-14)17-22-16(18(19,20)21)11-23(17)13-6-8-15(9-7-13)27(2,24)25/h3-11H,1-2H3
  • InChiKey: RXTKEXGDJYGJHQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-methylsulfonylphenyl)-2-[3-(methylthio)phenyl]-4-(trifluoromethyl)imidazole
  • 1-(4-mesylphenyl)-2-[3-(methylthio)phenyl]-4-(trifluoromethyl)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 integrin alpha-ps 0.3552 0.2148 0.37
Schistosoma mansoni hypothetical protein 0.1703 0.0921 0.1556
Giardia lamblia Tenascin precursor 0.0314 0 0.5
Brugia malayi Kelch motif family protein 0.2367 0.1362 0.1362
Brugia malayi hypothetical protein 0.2367 0.1362 0.1362
Giardia lamblia Tenascin-37 0.0314 0 0.5
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0845 0.0352 0.0352
Echinococcus granulosus integrin alpha ps 0.1703 0.0921 0.1258
Giardia lamblia High cysteine protein 0.0314 0 0.5
Loa Loa (eye worm) hypothetical protein 0.622 0.3918 0.3918
Loa Loa (eye worm) integrin alpha pat-2 1.0497 0.6754 0.6754
Echinococcus multilocularis G protein coupled receptor 139 0.036 0.0031 0.0042
Echinococcus multilocularis integrin alpha ps 0.3552 0.2148 0.2933
Loa Loa (eye worm) hypothetical protein 0.0845 0.0352 0.0352
Loa Loa (eye worm) hypothetical protein 0.1703 0.0921 0.0921
Schistosoma mansoni integrin alpha-ps 0.1849 0.1018 0.1726
Echinococcus multilocularis integrin beta 2 1.1352 0.7322 1
Echinococcus granulosus integrin beta 2 1.1352 0.7322 1
Loa Loa (eye worm) hypothetical protein 0.4277 0.2629 0.2629
Loa Loa (eye worm) hypothetical protein 0.4371 0.2691 0.2691
Loa Loa (eye worm) kelch domain-containing protein family protein 0.2367 0.1362 0.1362
Toxoplasma gondii hypothetical protein 0.0314 0 0.5
Schistosoma mansoni integrin beta subunit 0.8985 0.5752 1
Giardia lamblia Neurogenic locus Notch protein precursor 0.0314 0 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0845 0.0352 0.0481
Echinococcus multilocularis integrin alpha ps 0.3552 0.2148 0.2933
Trichomonas vaginalis teneurin and N-acetylglucosamine-1-phosphodiester alpha-N-acetylglucosaminidase, putative 0.0314 0 0.5
Echinococcus granulosus integrin alpha 3 0.6073 0.382 0.5218
Giardia lamblia Neurogenic locus notch-like protein 0.0314 0 0.5
Giardia lamblia Tenascin-like 0.0314 0 0.5
Giardia lamblia Tenascin-X 0.0314 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0808 0.0328 0.0448
Trichomonas vaginalis hypothetical protein 0.0314 0 0.5
Brugia malayi Integrin alpha cytoplasmic region family protein 0.4277 0.2629 0.2629
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0845 0.0352 0.0481
Giardia lamblia hypothetical protein 0.0314 0 0.5
Giardia lamblia High cysteine protein 0.0314 0 0.5
Brugia malayi Integrin alpha pat-2 precursor 0.7923 0.5047 0.5047
Echinococcus multilocularis integrin alpha ps 0.1703 0.0921 0.1258
Echinococcus granulosus potassium voltage gated channel protein 0.0845 0.0352 0.0481
Echinococcus multilocularis neuropeptide receptor 0.036 0.0031 0.0042
Loa Loa (eye worm) integrin beta-2 1.539 1 1
Schistosoma mansoni integrin alpha 0.7923 0.5047 0.8768
Echinococcus granulosus neuropeptide receptor 0.036 0.0031 0.0042
Schistosoma mansoni voltage-gated potassium channel 0.0845 0.0352 0.0562
Loa Loa (eye worm) hypothetical protein 0.1849 0.1018 0.1018
Onchocerca volvulus 0.0314 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2367 0.1362 0.1362
Echinococcus granulosus integrin alpha ps 0.3552 0.2148 0.2933
Schistosoma mansoni voltage-gated potassium channel 0.0845 0.0352 0.0562
Echinococcus multilocularis integrin alpha 3 0.6073 0.382 0.5218

Activities

Activity type Activity value Assay description Source Reference
-Log IC50 (binding) = 0.46 Inhibitory activity against prostaglandin G/H synthase 2 (COX-2) ChEMBL. 12383010
IC50 (binding) = 0.46 Inhibitory activity against prostaglandin G/H synthase 2 (COX-2) ChEMBL. 12383010
IC50 (binding) = 6.46 Inhibition of human Prostaglandin G/H synthase 2 ChEMBL. 11563921
IC50 (binding) = 0.35 uM Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50% ChEMBL. 9171873
IC50 (binding) = 0.35 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
Log IC50 (binding) = 6.46 Inhibition of human Prostaglandin G/H synthase 2 ChEMBL. 11563921
Ratio (binding) > 300 IC50 ratio measured as the IC50 of COX-1 to that of COX-2 ChEMBL. 9171873
Ratio (binding) > 300 IC50 ratio measured as the IC50 of COX-1 to that of COX-2 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

3 literature references were collected for this gene.

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