Detailed information for compound 38024

Basic information

Technical information
  • TDR Targets ID: 38024
  • Name: 4-[5-(4-chlorophenyl)-4-ethyl-3-(trifluoromet hyl)pyrazol-1-yl]benzenesulfonamide
  • MW: 429.844 | Formula: C18H15ClF3N3O2S
  • H donors: 1 H acceptors: 3 LogP: 4.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1c(c2ccc(cc2)Cl)n(nc1C(F)(F)F)c1ccc(cc1)S(=O)(=O)N
  • InChi: 1S/C18H15ClF3N3O2S/c1-2-15-16(11-3-5-12(19)6-4-11)25(24-17(15)18(20,21)22)13-7-9-14(10-8-13)28(23,26)27/h3-10H,2H2,1H3,(H2,23,26,27)
  • InChiKey: UEMFMDKLHCIEME-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[5-(4-chlorophenyl)-4-ethyl-3-(trifluoromethyl)-1-pyrazolyl]benzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus prostaglandin-endoperoxide synthase 2 Starlite/ChEMBL References
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
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0135 0.1893 0.3494
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0269 0.4983 0.8532
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0269 0.4983 1
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0269 0.4983 1
Onchocerca volvulus DNA polymerase homolog 0.0096 0.0987 0.1588
Schistosoma mansoni phosphoglucomutase 0.0093 0.0921 0.0705
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.03 0.5681 1
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0096 0.0987 0.1981
Leishmania major mitochondrial DNA polymerase beta 0.03 0.5681 1
Brugia malayi DNA polymerase delta catalytic subunit 0.0269 0.4983 1
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0096 0.0987 0.0139
Trypanosoma brucei unspecified product 0.0104 0.1176 0.028
Schistosoma mansoni phosphoglucomutase 0.0093 0.0921 0.0705
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0156 0.2361 0.4481
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0105 0.1188 0.056
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.03 0.5681 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0135 0.1893 0.3494
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0096 0.0987 0.1588
Echinococcus multilocularis ribonuclease H1 0.0093 0.0921 0.1449
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0096 0.0987 0.1981
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0105 0.1188 0.056
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0096 0.0987 0.1588
Trypanosoma brucei mitochondrial DNA polymerase beta 0.03 0.5681 0.5243
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0105 0.1188 0.2384
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0233 0.0467
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0269 0.4983 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.204 0.2351
Toxoplasma gondii DNA polymerase 0.0269 0.4983 1
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.0096 0.0987 0.1588
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Trypanosoma brucei ingi protein (ORF1) 0.0104 0.1176 0.028
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0269 0.4983 0.8532
Brugia malayi RNase H family protein 0.0093 0.0921 0.1449
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Brugia malayi DNA polymerase family B containing protein 0.0096 0.0987 0.1588
Schistosoma mansoni phosphoglucomutase 0.0093 0.0921 0.0705
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0096 0.0987 0.0139
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Brugia malayi DNA polymerase alpha catalytic subunit 0.0125 0.1656 0.2997
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0096 0.0987 0.1588
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0269 0.4983 0.4863
Loa Loa (eye worm) hypothetical protein 0.0156 0.2361 0.4739
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0269 0.4983 1
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0096 0.0987 0.0073
Trypanosoma brucei hypothetical protein, conserved 0.0104 0.1176 0.028
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Toxoplasma gondii DNA polymerase family B protein 0.0096 0.0987 0.0162
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0096 0.0987 0.0754
Trichomonas vaginalis ribonuclease H1, putative 0.0093 0.0921 0.1849
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0269 0.4983 0.5
Echinococcus granulosus ribonuclease H1 0.0093 0.0921 0.1449
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0233 0.0467
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0269 0.4983 0.4474
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0216 0.3751 0.5945
Trypanosoma brucei ingi protein (ORF1) 0.0104 0.1176 0.028
Mycobacterium ulcerans hypothetical protein 0.0158 0.241 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0063 0.0233 0.0467
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0142 0.204 0.2351
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0096 0.0987 0.1588
Giardia lamblia Ribonuclease H 0.0093 0.0921 0.0602
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0105 0.1188 0.0294
Trichomonas vaginalis DNA polymerase II, putative 0.0105 0.1188 0.2384
Trypanosoma brucei RNA helicase, putative 0.0487 1 1
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0096 0.0987 0.0139
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0269 0.4983 1
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0096 0.0987 0.0772
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0269 0.4983 1
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0096 0.0987 0.1588
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0093 0.0921 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0158 0.241 0.5
Treponema pallidum ribonuclease H (rnhA) 0.0093 0.0921 0.5
Brugia malayi RNase H family protein 0.0093 0.0921 0.1449
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0096 0.0987 0.0073
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0104 0.1176 0.028
Onchocerca volvulus Ribonuclease H1 homolog 0.0093 0.0921 0.1449
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0233 0.0467
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0135 0.1893 0.1699
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0096 0.0987 0.0772
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0125 0.1656 0.181
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0269 0.4983 1
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0233 0.0467
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0142 0.204 0.1233
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0269 0.4983 1
Brugia malayi RNase H family protein 0.0093 0.0921 0.1449
Loa Loa (eye worm) hypothetical protein 0.0063 0.0233 0.0467
Plasmodium vivax DNA polymerase alpha, putative 0.0125 0.1656 0.1675

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.53 Inhibitory activity against prostaglandin G/H synthase 1 (COX-1) ChEMBL. 12383007
IC50 (binding) = 7.55 Inhibition of human Prostaglandin G/H synthase 2 ChEMBL. 11563921
IC50 (binding) = 7.55 Inhibitory activity against prostaglandin G/H synthase 2 (COX-2) ChEMBL. 12383007
IC50 (binding) = 0.028 uM Inhibitory concentration against human prostaglandin G/H synthase 2 at 25 degrees. ChEMBL. 11814774
IC50 (binding) = 0.028 uM In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2) ChEMBL. 9135032
IC50 (binding) = 0.028 uM Inhibitory concentration against human prostaglandin G/H synthase 2 at 25 degrees. ChEMBL. 11814774
IC50 (binding) = 0.028 uM In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2) ChEMBL. 9135032
IC50 (binding) = 29.8 uM In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1) ChEMBL. 9135032
IC50 (binding) = 29.8 uM In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1) ChEMBL. 9135032
Ki (binding) = 1.7 Inhibitory constant against prostaglandin G/H synthase 2 (COX-2) ChEMBL. 12383007
Ki (binding) = 1.7 Inhibitory constant against prostaglandin G/H synthase 2 (COX-2) ChEMBL. 12383007
Ki (binding) = 5.53 Inhibitory constant against prostaglandin G/H synthase 1 (COX-1) ChEMBL. 12383007
Log IC50 (binding) = 4.53 Inhibitory activity against prostaglandin G/H synthase 1 (COX-1) ChEMBL. 12383007
Log IC50 (binding) = 7.55 Inhibition of human Prostaglandin G/H synthase 2 ChEMBL. 11563921
Log IC50 (binding) = 7.55 Inhibitory activity against prostaglandin G/H synthase 2 (COX-2) ChEMBL. 12383007
Selectivity (binding) = 3.03 Selectivity as log (IC50[COX-1]/IC50[COX-2]). ChEMBL. 12383007

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

4 literature references were collected for this gene.

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