Detailed information for compound 506292

Basic information

Technical information
  • TDR Targets ID: 506292
  • Name: 1-(4-methoxyphenyl)-3-(4-methylsulfonylphenyl )urea
  • MW: 320.364 | Formula: C15H16N2O4S
  • H donors: 2 H acceptors: 3 LogP: 1.69 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)Nc1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C15H16N2O4S/c1-21-13-7-3-11(4-8-13)16-15(18)17-12-5-9-14(10-6-12)22(2,19)20/h3-10H,1-2H3,(H2,16,17,18)
  • InChiKey: FAHTUCLYYDEVNW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-mesylphenyl)-3-(4-methoxyphenyl)urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Ovis aries Cyclooxygenase-2 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 RNA-directed DNA polymerase 0.0259 0.2501 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0259 0.2501 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0259 0.2501 1
Entamoeba histolytica hypothetical protein 0.0029 0 0.5
Leishmania major telomerase reverse transcriptase, putative 0.0259 0.2501 1
Onchocerca volvulus Huntingtin homolog 0.0099 0.0762 0.0572
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0201 0.028
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0201 0.028
Schistosoma mansoni aldehyde dehydrogenase 0.0049 0.0218 1
Entamoeba histolytica hypothetical protein 0.0029 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0201 0.028
Onchocerca volvulus Huntingtin homolog 0.0099 0.0762 0.0572
Mycobacterium ulcerans DNA polymerase I 0.0057 0.0302 1
Echinococcus multilocularis peroxidasin 0.0048 0.0201 0.923
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0057 0.0302 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0049 0.0218 1
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0201 0.028
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0049 0.0218 0.0398
Brugia malayi Telomerase reverse transcriptase 0.069 0.7182 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0762 1
Schistosoma mansoni peroxidasin 0.0048 0.0201 0.923
Plasmodium falciparum telomerase reverse transcriptase 0.0259 0.2501 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0049 0.0218 1
Trypanosoma brucei telomerase reverse transcriptase 0.0259 0.2501 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0049 0.0218 0.5275
Brugia malayi hypothetical protein 0.0099 0.0762 0.106
Echinococcus granulosus peroxidasin 0.0048 0.0201 0.923
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0201 0.028
Schistosoma mansoni peroxidasin 0.0048 0.0201 0.923
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0049 0.0218 0.5275
Giardia lamblia Telomerase catalytic subunit 0.0259 0.2501 0.5
Brugia malayi hypothetical protein 0.0048 0.0201 0.028
Brugia malayi Blistered cuticle protein 3 0.0048 0.0201 0.028
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0049 0.0218 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.0259 0.2501 1
Brugia malayi Peroxidasin 0.0048 0.0201 0.028
Mycobacterium ulcerans aldehyde dehydrogenase 0.0049 0.0218 0.5275
Loa Loa (eye worm) hypothetical protein 0.0099 0.0762 1
Treponema pallidum DNA polymerase I (polA) 0.0057 0.0302 0.5
Entamoeba histolytica hypothetical protein 0.0029 0 0.5
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0057 0.0302 1
Entamoeba histolytica hypothetical protein 0.0029 0 0.5
Chlamydia trachomatis DNA polymerase I 0.0057 0.0302 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0049 0.0218 0.5275
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0057 0.0302 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.11 uM Inhibition of ovine COX2 by chemiluminescent assay ChEMBL. 18226898
IC50 (binding) = 0.11 uM Inhibition of ovine COX2 by chemiluminescent assay ChEMBL. 18226898
IC50 (binding) = 22.4 uM Inhibition of ovine COX1 by chemiluminescent assay ChEMBL. 18226898
IC50 (binding) = 22.4 uM Inhibition of ovine COX1 by chemiluminescent assay ChEMBL. 18226898
Ratio IC50 (binding) = 203.6 Selectivity for ovine COX2 over ovine COX1 ChEMBL. 18226898

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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