Detailed information for compound 1732890

Basic information

Technical information
  • TDR Targets ID: 1732890
  • Name: 2-[[5-[[(2,6-dimethylphenyl)amino]methyl]-4-p rop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2- methylphenyl)acetamide
  • MW: 421.558 | Formula: C23H27N5OS
  • H donors: 2 H acceptors: 3 LogP: 4.53 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1CNc1c(C)cccc1C
  • InChi: 1S/C23H27N5OS/c1-5-13-28-20(14-24-22-17(3)10-8-11-18(22)4)26-27-23(28)30-15-21(29)25-19-12-7-6-9-16(19)2/h5-12,24H,1,13-15H2,2-4H3,(H,25,29)
  • InChiKey: QHXGETZDHJJODB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-allyl-5-[[(2,6-dimethylphenyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
  • 2-[[4-allyl-5-[[(2,6-dimethylphenyl)amino]methyl]-1,2,4-triazol-3-yl]thio]-N-(2-methylphenyl)acetamide
  • 2-[[5-[[(2,6-dimethylphenyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)ethanamide
  • ST5113697
  • ZINC02544636
  • Oprea1_471426
  • Oprea1_263013

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin E synthase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00799 glutathione S-transferase [EC2.5.1.18], putative Get druggable targets OG5_131112 All targets in OG5_131112
Schistosoma japonicum ko:K00799 glutathione S-transferase [EC2.5.1.18], putative Get druggable targets OG5_131112 All targets in OG5_131112
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member Get druggable targets OG5_131112 All targets in OG5_131112
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 multilocularis neutral alpha glucosidase AB 0.0042 0.0174 0.0174
Onchocerca volvulus 0.092 1 1
Loa Loa (eye worm) SPRY domain-containing protein 0.0134 0.1204 0.1204
Brugia malayi Muscleblind-like protein 0.0319 0.3275 0.3275
Plasmodium vivax hypothetical protein, conserved 0.0134 0.1204 0.5
Loa Loa (eye worm) WD40 repeat protein 0.092 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2898 0.2772
Trichomonas vaginalis conserved hypothetical protein 0.0231 0.2293 0.2157
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0285 0.2898 1
Loa Loa (eye worm) hypothetical protein 0.0319 0.3275 0.3275
Toxoplasma gondii MAPEG family protein 0.0135 0.1218 1
Trichomonas vaginalis conserved hypothetical protein 0.0123 0.1085 0.0927
Echinococcus granulosus lysosomal alpha glucosidase 0.0189 0.1819 0.1819
Schistosoma mansoni alpha-glucosidase 0.0163 0.1524 0.1524
Echinococcus multilocularis protein will die slowly 0.092 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0189 0.1819 0.1819
Echinococcus multilocularis lysosomal alpha glucosidase 0.0189 0.1819 0.1819
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2898 0.2772
Echinococcus granulosus protein will die slowly 0.092 1 1
Echinococcus granulosus geminin 0.0165 0.1557 0.1557
Schistosoma mansoni alpha glucosidase 0.0042 0.0174 0.0174
Echinococcus multilocularis set1:ash2 histone methyltransferase complex 0.0134 0.1204 0.1204
Loa Loa (eye worm) hypothetical protein 0.0231 0.2293 0.2293
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0139 0.1265 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2898 0.2772
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0174 0.5
Loa Loa (eye worm) hypothetical protein 0.0175 0.1665 0.1665
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2898 0.2772
Echinococcus granulosus muscleblind protein 0.0319 0.3275 0.3275
Brugia malayi Hypothetical WD-repeat protein F21H12.1 in chromosome II 0.0231 0.2293 0.2293
Schistosoma mansoni microsomal glutathione s-transferase 0.0135 0.1218 0.1218
Treponema pallidum fructose-bisphosphate aldolase 0.0285 0.2898 0.5
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0135 0.1218 0.1218
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.059 0.6305 0.6305
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2898 0.2772
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0139 0.1265 0.5
Leishmania major alpha glucosidase II subunit, putative 0.0042 0.0174 0.5
Brugia malayi SPRY domain containing protein 0.0134 0.1204 0.1204
Echinococcus multilocularis lysosomal alpha glucosidase 0.0189 0.1819 0.1819
Trichomonas vaginalis WD repeat domain, putative 0.092 1 1
Plasmodium falciparum SPRY domain, putative 0.0134 0.1204 0.5
Toxoplasma gondii SPRY domain-containing protein 0.0123 0.1085 0.8727
Schistosoma mansoni hypothetical protein 0.0165 0.1557 0.1557
Echinococcus granulosus set1:ash2 histone methyltransferase complex 0.0134 0.1204 0.1204
Loa Loa (eye worm) hypothetical protein 0.0319 0.3275 0.3275
Onchocerca volvulus 0.0109 0.0928 0.0928
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0139 0.1265 0.5
Echinococcus granulosus neutral alpha glucosidase AB 0.0042 0.0174 0.0174
Echinococcus multilocularis muscleblind protein 1 0.0319 0.3275 0.3275
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2898 0.2772
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2898 0.2772
Schistosoma mansoni alpha-glucosidase 0.0163 0.1524 0.1524
Loa Loa (eye worm) SPRY domain-containing protein 0.0123 0.1085 0.1085
Echinococcus granulosus microsomal glutathione S transferase 3 0.0135 0.1218 0.1218
Brugia malayi Glycosyl hydrolases family 31 protein 0.0042 0.0174 0.0174
Onchocerca volvulus 0.0175 0.1665 0.1665
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0285 0.2898 0.2772
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0285 0.2898 1
Echinococcus multilocularis geminin 0.0165 0.1557 0.1557
Echinococcus granulosus wd40 repeat 0.0231 0.2293 0.2293
Trichomonas vaginalis conserved hypothetical protein 0.0134 0.1204 0.1048
Schistosoma mansoni hypothetical protein 0.092 1 1
Brugia malayi hypothetical protein 0.0175 0.1665 0.1665
Schistosoma mansoni retinoblastoma binding protein 0.0231 0.2293 0.2293
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0042 0.0174 0.0174
Trichomonas vaginalis conserved hypothetical protein 0.0134 0.1204 0.1048
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0174 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.1557 0.1557
Echinococcus multilocularis wd40 repeat 0.0231 0.2293 0.2293
Giardia lamblia Fructose-bisphosphate aldolase 0.0285 0.2898 0.5
Trichomonas vaginalis retinoblastoma binding protein, putative 0.0231 0.2293 0.2157
Trypanosoma brucei glucosidase, putative 0.0042 0.0174 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0189 0.1819 0.1819
Schistosoma mansoni trithorax protein ash2 0.0134 0.1204 0.1204
Echinococcus multilocularis muscleblind protein 0.0319 0.3275 0.3275

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12.6 uM Inhibition of full-length microsomal PGES-1 (unknown origin) expressed in Escherichia coli Rosetta(DE3) using PGH2 as substrate assessed as inhibition of PGH2 conversion to PGE2 incubated 15 mins prior to substrate addition measured after 1 min by EIA ChEMBL. 23527738

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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