Detailed information for compound 1233881

Basic information

Technical information
  • TDR Targets ID: 1233881
  • Name: N-[3-[1-(3-ethylphenyl)-5-methyltriazol-4-yl] -1,2,4-thiadiazol-5-yl]-3-methoxybenzamide
  • MW: 420.488 | Formula: C21H20N6O2S
  • H donors: 1 H acceptors: 5 LogP: 4.22 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cccc(c1)n1nnc(c1C)c1nsc(n1)NC(=O)c1cccc(c1)OC
  • InChi: 1S/C21H20N6O2S/c1-4-14-7-5-9-16(11-14)27-13(2)18(24-26-27)19-22-21(30-25-19)23-20(28)15-8-6-10-17(12-15)29-3/h5-12H,4H2,1-3H3,(H,22,23,25,28)
  • InChiKey: ZNYQOGONCPALCA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[1-(3-ethylphenyl)-5-methyl-triazol-4-yl]-1,2,4-thiadiazol-5-yl]-3-methoxy-benzamide
  • N-[3-[1-(3-ethylphenyl)-5-methyl-4-triazolyl]-1,2,4-thiadiazol-5-yl]-3-methoxybenzamide
  • N-[3-[1-(3-ethylphenyl)-5-methyl-1,2,3-triazol-4-yl]-1,2,4-thiadiazol-5-yl]-3-methoxy-benzamide
  • G193-0662
  • NCGC00128757-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0114 0.2453 0.1987
Echinococcus multilocularis mitogen activated protein kinase 3 0.0332 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0581 0.0581
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0332 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0114 0.2453 0.2453
Schistosoma mansoni serine/threonine protein kinase 0.0332 1 1
Echinococcus granulosus carbonic anhydrase 0.0114 0.2453 0.2453
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.2453 0.1987
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0581 0.0581
Echinococcus granulosus carbonic anhydrase 0.0114 0.2453 0.2453
Trichomonas vaginalis CMGC family protein kinase 0.0332 1 0.5
Schistosoma mansoni hypothetical protein 0.0114 0.2453 0.2453
Giardia lamblia Kinase, CMGC MAPK 0.0332 1 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0332 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0332 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0332 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0332 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0211 0.5806 0.5547
Schistosoma mansoni carbonic anhydrase 0.0114 0.2453 0.2453
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0211 0.5806 0.5806
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0332 1 1
Echinococcus granulosus carbonic anhydrase II 0.0211 0.5806 0.5806
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0211 0.5806 0.5806
Schistosoma mansoni carbonic anhydrase-related 0.0114 0.2453 0.2453
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0211 0.5806 0.5806
Echinococcus granulosus mitogen activated protein kinase 0.0332 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0332 1 0.5
Echinococcus multilocularis carbonic anhydrase 0.0114 0.2453 0.2453
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Trypanosoma brucei protein kinase, putative 0.0332 1 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0332 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0114 0.2453 0.2453
Plasmodium falciparum carbonic anhydrase 0.0114 0.2453 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0332 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0332 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0114 0.2453 0.2453
Loa Loa (eye worm) carbonic anhydrase 3 0.0211 0.5806 0.5547
Schistosoma mansoni carbonic anhydrase-related 0.0114 0.2453 0.2453
Echinococcus granulosus carbonic anhydrase 0.0114 0.2453 0.2453
Schistosoma mansoni carbonic anhydrase-related 0.0114 0.2453 0.2453
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0114 0.2453 0.2453
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0332 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0211 0.5806 0.5806
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0211 0.5806 0.5806
Echinococcus multilocularis carbonic anhydrase 0.0114 0.2453 0.2453
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0114 0.2453 0.1987
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0114 0.2453 0.2453
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0332 1 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.2453 0.1987
Echinococcus multilocularis carbonic anhydrase 0.0114 0.2453 0.2453
Trichomonas vaginalis CMGC family protein kinase 0.0332 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0332 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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