Detailed information for compound 37943

Basic information

Technical information
  • TDR Targets ID: 37943
  • Name: 4-[5-(1-benzothiophen-3-yl)-3-(trifluoromethy l)pyrazol-1-yl]benzenesulfonamide
  • MW: 423.432 | Formula: C18H12F3N3O2S2
  • H donors: 1 H acceptors: 3 LogP: 4.06 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1nn(c(c1)c1csc2c1cccc2)c1ccc(cc1)S(=O)(=O)N)(F)F
  • InChi: 1S/C18H12F3N3O2S2/c19-18(20,21)17-9-15(14-10-27-16-4-2-1-3-13(14)16)24(23-17)11-5-7-12(8-6-11)28(22,25)26/h1-10H,(H2,22,25,26)
  • InChiKey: KHTBPJNKFSTZEM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[5-(benzothiophen-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
  • 4-[5-(3-benzothiophenyl)-3-(trifluoromethyl)-1-pyrazolyl]benzenesulfonamide

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
Toxoplasma gondii vacuolar ATP synthase subunit b, putative 0.0194 1 1
Plasmodium vivax vacuolar ATP synthase subunit b, putative 0.0194 1 1
Trichomonas vaginalis ATP synthase, putative 0.0194 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0056 0.0567 0.0567
Leishmania major ATPase beta subunit, putative 0.006 0.084 0.084
Leishmania major vacuolar ATP synthase subunit b, putative 0.0194 1 1
Trichomonas vaginalis ATP synthase beta subunit, putative 0.006 0.084 0.084
Schistosoma mansoni ATP synthase beta subunit 0.006 0.084 0.084
Schistosoma mansoni hypothetical protein 0.0056 0.0567 0.0567
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0056 0.0567 0.0567
Leishmania major ATPase alpha subunit 0.0053 0.0373 0.0373
Plasmodium falciparum ATP synthase subunit beta, mitochondrial 0.006 0.084 0.084
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0176 0.8763 0.8763
Plasmodium vivax ATP synthase alpha chain, putative 0.0087 0.2699 0.2699
Schistosoma mansoni hypothetical protein 0.012 0.4969 0.4969
Treponema pallidum V-type ATP synthase subunit B 0.0194 1 1
Trypanosoma cruzi ATP synthase subunit beta, mitochondrial, putative 0.006 0.084 0.084
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0087 0.2699 0.2699
Brugia malayi Calcitonin receptor-like protein seb-1 0.0176 0.8763 0.8763
Chlamydia trachomatis V-type ATP synthase subunit B 0.0194 1 1
Echinococcus granulosus vacuolar H ATPase v1 sector subunit A 0.006 0.084 0.084
Entamoeba histolytica V-type ATPase, A subunit, putative 0.006 0.084 0.084
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0087 0.2699 1
Entamoeba histolytica V-type ATPase, B subunit, putative 0.0194 1 1
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0087 0.2699 0.5
Echinococcus multilocularis GPCR, family 2 0.0056 0.0567 0.0567
Plasmodium vivax vacuolar ATP synthase catalytic subunit A, putative 0.006 0.084 0.084
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.0194 1 1
Echinococcus multilocularis ATP synthase subunit beta, mitochondrial 0.006 0.084 0.084
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0087 0.2699 0.2699
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0087 0.2699 0.5
Trypanosoma brucei Vacuolar proton pump subunit B, putative 0.0194 1 1
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0087 0.2699 0.5
Leishmania major vacuolar ATP synthase catalytic subunit A, putative 0.006 0.084 0.084
Echinococcus multilocularis vacuolar H+ ATPase v1 sector subunit A 0.006 0.084 0.084
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.0194 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0176 0.8763 0.8763
Leishmania major ATPase alpha subunit 0.0053 0.0373 0.0373
Brugia malayi Latrophilin receptor protein 2 0.0056 0.0567 0.0567
Echinococcus granulosus ATP synthase subunit beta mitochondrial 0.006 0.084 0.084
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0053 0.0373 0.0373
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0056 0.0567 0.0567
Plasmodium falciparum V-type proton ATPase subunit B 0.0194 1 1
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.0194 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0567 0.0567
Loa Loa (eye worm) vacuolar H ATPase family member 0.006 0.084 0.084
Loa Loa (eye worm) hypothetical protein 0.012 0.4969 0.4969
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0087 0.2699 1
Leishmania major ATPase beta subunit, putative 0.006 0.084 0.084
Trypanosoma brucei ATP synthase subunit beta, mitochondrial 0.006 0.084 0.084
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0056 0.0567 0.0567
Schistosoma mansoni ATP synthase alpha subunit vacuolar 0.006 0.084 0.084
Treponema pallidum V-type ATP synthase subunit B 0.0194 1 1
Schistosoma mansoni hypothetical protein 0.0056 0.0567 0.0567
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.006 0.084 0.084
Toxoplasma gondii ATP synthase beta subunit ATP-B 0.006 0.084 0.084
Echinococcus granulosus GPCR family 2 0.0056 0.0567 0.0567
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0087 0.2699 0.5
Trypanosoma brucei ATP synthase F1, alpha subunit 0.0053 0.0373 0.0373
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0087 0.2699 0.2699
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0087 0.2699 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0056 0.0567 0.0567
Plasmodium falciparum V-type proton ATPase catalytic subunit A 0.006 0.084 0.084
Trypanosoma brucei V-type ATPase, A subunit, putative 0.006 0.084 0.084
Echinococcus granulosus vacuolar ATP synthase subunit b 0.0194 1 1
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.006 0.084 0.084
Brugia malayi ATP synthase beta chain, mitochondrial precursor, putative 0.006 0.084 0.084
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.0194 1 1
Plasmodium vivax ATP synthase subunit beta, mitochondrial, putative 0.006 0.084 0.084
Brugia malayi latrophilin 2 splice variant baaae 0.012 0.4969 0.4969
Brugia malayi vacuolar ATP synthase catalytic subunit A, osteoclast isoform 0.006 0.084 0.084
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0087 0.2699 0.2699
Trypanosoma cruzi V-type proton ATPase subunit B, putative 0.0194 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0056 0.0567 0.0567
Toxoplasma gondii vacuolar ATP synthase subunit A, putative 0.006 0.084 0.084
Schistosoma mansoni hypothetical protein 0.0056 0.0567 0.0567
Trypanosoma cruzi Vacuolar proton pump subunit B, putative 0.0194 1 1
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0087 0.2699 0.2699
Giardia lamblia Vacuolar ATP synthase subunit B 0.0194 1 1
Giardia lamblia Vacuolar ATP synthase catalytic subunit A 0.006 0.084 0.084
Schistosoma mansoni hypothetical protein 0.0056 0.0567 0.0567
Loa Loa (eye worm) hypothetical protein 0.0176 0.8763 0.8763

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.46 Inhibition of human Prostaglandin G/H synthase 2 ChEMBL. 11563921
IC50 (binding) = 0.35 uM In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2) ChEMBL. 9135032
IC50 (binding) = 0.35 uM In vitro inhibitory concentration required to block human recombinant prostaglandin G/H synthase 2 (COX-2) ChEMBL. 9135032
IC50 (binding) = 70.7 uM In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1) ChEMBL. 9135032
IC50 (binding) = 70.7 uM In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1) ChEMBL. 9135032
Log IC50 (binding) = 6.46 Inhibition of human Prostaglandin G/H synthase 2 ChEMBL. 11563921

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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