Detailed information for compound 17824

Basic information

Technical information
  • TDR Targets ID: 17824
  • Name: 2-(2-chlorophenyl)-4-(2,4-difluorophenyl)-5-( 4-methylsulfonylphenyl)-1,3-thiazole
  • MW: 461.932 | Formula: C22H14ClF2NO2S2
  • H donors: 0 H acceptors: 3 LogP: 6.01 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)c1nc(sc1c1ccc(cc1)S(=O)(=O)C)c1ccccc1Cl
  • InChi: 1S/C22H14ClF2NO2S2/c1-30(27,28)15-9-6-13(7-10-15)21-20(17-11-8-14(24)12-19(17)25)26-22(29-21)16-4-2-3-5-18(16)23/h2-12H,1H3
  • InChiKey: KTYHBJKSZMFDKJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2-chlorophenyl)-4-(2,4-difluorophenyl)-5-(4-methylsulfonylphenyl)thiazole
  • 2-(2-chlorophenyl)-4-(2,4-difluorophenyl)-5-(4-mesylphenyl)thiazole

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
Onchocerca volvulus Dual oxidase homolog 0.0032 0.003 0.0844
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Loa Loa (eye worm) hypothetical protein 0.0056 0.0184 0.5169
Leishmania major adenine aminohydrolase 0.0083 0.0356 0.0356
Trypanosoma cruzi hypothetical protein 0.16 1 1
Echinococcus multilocularis NEDD8 activating enzyme E1 catalytic subunit 0.0065 0.0244 0.686
Brugia malayi Animal haem peroxidase family protein 0.0032 0.003 0.0844
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Brugia malayi Animal haem peroxidase family protein 0.0032 0.003 0.0844
Loa Loa (eye worm) hypothetical protein 0.0056 0.0184 0.5169
Onchocerca volvulus Chorion peroxidase homolog 0.0032 0.003 0.0844
Trypanosoma cruzi hypothetical protein 0.16 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0184 0.5169
Schistosoma mansoni ubiquitin-activating enzyme E1C 0.0065 0.0244 0.686
Trichomonas vaginalis adenosine deaminase, putative 0.0083 0.0356 0.0231
Schistosoma mansoni adenosine deaminase 0.0083 0.0356 1
Trichomonas vaginalis adenosine deaminase, putative 0.0083 0.0356 0.0231
Onchocerca volvulus 0.0032 0.003 0.0844
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Brugia malayi Animal haem peroxidase family protein 0.0032 0.003 0.0844
Trypanosoma cruzi hypothetical protein, conserved 0.16 1 1
Trichomonas vaginalis conserved hypothetical protein 0.16 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Schistosoma mansoni adenosine deaminase-related 0.0083 0.0356 1
Onchocerca volvulus Peroxidasin homolog 0.0032 0.003 0.0844
Onchocerca volvulus Peroxidasin homolog 0.0032 0.003 0.0844
Loa Loa (eye worm) blistered cuticle protein 3 0.0032 0.003 0.0844
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0065 0.0244 0.686
Onchocerca volvulus 0.0032 0.003 0.0844
Trypanosoma brucei nucleoside 2-deoxyribosyltransferase 0.16 1 1
Plasmodium falciparum adenosine deaminase 0.0083 0.0356 1
Echinococcus multilocularis adenosine deaminase 0.0083 0.0356 1
Onchocerca volvulus Peroxidase homolog 0.0032 0.003 0.0844
Mycobacterium ulcerans adenosine deaminase 0.0083 0.0356 0.5
Entamoeba histolytica adenosine deaminase, putative 0.0083 0.0356 1
Brugia malayi Ectopic membrane ruffles in embryo protein 1 0.0065 0.0244 0.686
Onchocerca volvulus 0.0032 0.003 0.0844
Loa Loa (eye worm) animal heme peroxidase 0.0032 0.003 0.0844
Loa Loa (eye worm) hypothetical protein 0.0083 0.0356 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Brugia malayi Adenosine/AMP deaminase family protein 0.0083 0.0356 1
Plasmodium vivax adenosine deaminase, putative 0.0083 0.0356 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Brugia malayi hypothetical protein 0.0032 0.003 0.0844
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0083 0.0356 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Echinococcus multilocularis peroxidasin 0.0032 0.003 0.0844
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Loa Loa (eye worm) hypothetical protein 0.0056 0.0184 0.5169
Trypanosoma cruzi hypothetical protein, conserved 0.16 1 1
Schistosoma mansoni peroxidasin 0.0032 0.003 0.0844
Onchocerca volvulus Adenosine deaminase homolog 0.0083 0.0356 1
Onchocerca volvulus Peroxidase homolog 0.0032 0.003 0.0844
Loa Loa (eye worm) animal heme peroxidase 0.0032 0.003 0.0844
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0083 0.0356 1
Echinococcus granulosus adenosine deaminase 0.0083 0.0356 1
Brugia malayi Blistered cuticle protein 3 0.0032 0.003 0.0844
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Schistosoma mansoni peroxidasin 0.0032 0.003 0.0844
Brugia malayi Animal haem peroxidase family protein 0.0032 0.003 0.0844
Brugia malayi Animal haem peroxidase family protein 0.0032 0.003 0.0844
Echinococcus granulosus peroxidasin 0.0032 0.003 0.0844
Treponema pallidum adenosine deaminase 0.0083 0.0356 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.16 1 1
Brugia malayi Peroxidasin 0.0032 0.003 0.0844
Loa Loa (eye worm) ectopic membrane ruffles in embryo protein 1 0.0065 0.0244 0.686
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0083 0.0356 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0083 0.0356 0.5
Entamoeba histolytica adenosine deaminase, putative 0.0083 0.0356 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Loa Loa (eye worm) animal heme peroxidase 0.0032 0.003 0.0844
Toxoplasma gondii NEDD8-activating enzyme E1 catalytic subunit 0.0065 0.0244 0.686
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Loa Loa (eye worm) animal heme peroxidase 0.0032 0.003 0.0844
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Loa Loa (eye worm) hypothetical protein 0.0032 0.003 0.0844
Echinococcus granulosus NEDD8 activating enzyme E1 catalytic subunit 0.0065 0.0244 0.686

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.021 uM Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme. ChEMBL. 10328306
IC50 (binding) = 0.021 uM Inhibition of human cyclooxygenase-2 (hCOX-2) enzyme. ChEMBL. 10328306
IC50 (binding) = 70 uM Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme. ChEMBL. 10328306
IC50 (binding) = 70 uM Inhibition of human cyclooxygenase-1 (hCOX-1) enzyme. ChEMBL. 10328306

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.