Detailed information for compound 419760

Basic information

Technical information
  • TDR Targets ID: 419760
  • Name: N-[3-(4-chlorophenoxy)pyridin-4-yl]ethanesulf onamide
  • MW: 312.772 | Formula: C13H13ClN2O3S
  • H donors: 1 H acceptors: 3 LogP: 2.34 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCS(=O)(=O)Nc1ccncc1Oc1ccc(cc1)Cl
  • InChi: 1S/C13H13ClN2O3S/c1-2-20(17,18)16-12-7-8-15-9-13(12)19-11-5-3-10(14)4-6-11/h3-9H,2H2,1H3,(H,15,16)
  • InChiKey: SNPVCUNFLUMOJV-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[3-(4-chlorophenoxy)-4-pyridyl]ethanesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase) 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
Onchocerca volvulus 0.0063 0.0104 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.0828 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0124 0.0537 0.0463
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Echinococcus multilocularis thymidine phosphorylase 0.1441 1 1
Onchocerca volvulus Peroxidase homolog 0.0063 0.0104 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0077 0.5
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0407 0.257 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.0828 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0104 1
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0104 1
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0104 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0134 0.0608 0.0535
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0077 0.5
Schistosoma mansoni thyroid hormone receptor 0.0134 0.0608 0.7073
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.1441 1 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Brugia malayi Peroxidasin 0.0063 0.0104 1
Onchocerca volvulus Dual oxidase homolog 0.0063 0.0104 0.5
Onchocerca volvulus 0.0063 0.0104 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Onchocerca volvulus Peroxidase homolog 0.0063 0.0104 0.5
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0407 0.257 0.2513
Schistosoma mansoni hypothetical protein 0.0124 0.0537 0.6124
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0104 1
Onchocerca volvulus Chorion peroxidase homolog 0.0063 0.0104 0.5
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0407 0.257 0.2513
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0104 1
Onchocerca volvulus Peroxidasin homolog 0.0063 0.0104 0.5
Schistosoma mansoni thyroid hormone receptor 0.0134 0.0608 0.7073
Onchocerca volvulus Peroxidasin homolog 0.0063 0.0104 0.5
Brugia malayi hypothetical protein 0.0063 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Onchocerca volvulus 0.0063 0.0104 0.5
Echinococcus granulosus geminin 0.0164 0.0828 0.0757
Echinococcus multilocularis peroxidasin 0.0063 0.0104 0.0028
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0063 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0104 1
Schistosoma mansoni peroxidasin 0.0063 0.0104 0.0365
Mycobacterium ulcerans thymidine phosphorylase 0.1441 1 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0104 1
Schistosoma mansoni peroxidasin 0.0063 0.0104 0.0365
Brugia malayi Animal haem peroxidase family protein 0.0063 0.0104 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0124 0.0537 0.0463
Loa Loa (eye worm) animal heme peroxidase 0.0063 0.0104 1
Echinococcus multilocularis geminin 0.0164 0.0828 0.0757
Loa Loa (eye worm) hypothetical protein 0.0063 0.0104 1
Brugia malayi Blistered cuticle protein 3 0.0063 0.0104 1
Echinococcus granulosus peroxidasin 0.0063 0.0104 0.0028

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.44 uM Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A23187-stimulated platelet aggregation by measuring TXB2 production ChEMBL. 15615524
IC50 (binding) = 2.44 uM Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A23187-stimulated platelet aggregation by measuring TXB2 production ChEMBL. 15615524
IC50 (binding) = 3.28 uM Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production ChEMBL. 15615524
IC50 (binding) = 3.28 uM Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production ChEMBL. 15615524
pKa < 4 Dissociation constant, pKa of the compound by sulfonamide/sulfonamidate equilibrium ChEMBL. 15615524
pKa = 7.98 Dissociation constant, pKa of the compound by pyridinium/pyridine equilibrium ChEMBL. 15615524
Ratio IC50 (binding) = 0.75 Selectivity ratio of IC50 for human COX1 to IC50 for human COX2 ChEMBL. 15615524

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.

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