Detailed information for compound 1428940

Basic information

Technical information
  • TDR Targets ID: 1428940
  • Name: N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-m ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triaz ol-3-yl]sulfanyl]acetamide
  • MW: 427.543 | Formula: C20H21N5O2S2
  • H donors: 1 H acceptors: 4 LogP: 4.09 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(NC(=O)CSc2nnc(n2C)COc2ccc(cc2)C)sc(c1C)C
  • InChi: 1S/C20H21N5O2S2/c1-12-5-7-15(8-6-12)27-10-17-23-24-20(25(17)4)28-11-18(26)22-19-16(9-21)13(2)14(3)29-19/h5-8H,10-11H2,1-4H3,(H,22,26)
  • InChiKey: UBXRMSPKXQGDCZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-cyano-4,5-dimethyl-2-thienyl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
  • N-(3-cyano-4,5-dimethyl-2-thienyl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetamide
  • N-(3-cyano-4,5-dimethyl-thiophen-2-yl)-2-[[4-methyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • MLS000073318
  • ZINC00933552
  • ASN 03068440
  • N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(4-methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
  • SMR000001992

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

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
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
Plasmodium falciparum esterase, putative 0.0566 0.7647 1
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0088 0.0647 0.0647
Trichomonas vaginalis conserved hypothetical protein 0.0566 0.7647 0.5
Plasmodium falciparum lysophospholipase, putative 0.0566 0.7647 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0088 0.0647 0.0647
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0566 0.7647 0.5
Loa Loa (eye worm) hypothetical protein 0.0727 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0566 0.7647 0.5
Loa Loa (eye worm) amidase 0.0088 0.0647 0.0413
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0088 0.0647 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0566 0.7647 1
Trypanosoma brucei monoglyceride lipase, putative 0.0566 0.7647 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0088 0.0647 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0727 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0088 0.0647 0.0647
Trypanosoma cruzi monoglyceride lipase, putative 0.0566 0.7647 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0566 0.7647 1
Plasmodium falciparum lysophospholipase, putative 0.0566 0.7647 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0727 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0566 0.7647 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0727 1 1
Mycobacterium ulcerans lysophospholipase 0.0566 0.7647 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0566 0.7647 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0245 0.0245
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0088 0.0647 0.0647
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0245 0.0245
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0566 0.7647 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0566 0.7647 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0088 0.0647 0.5
Brugia malayi Amidase family protein 0.0088 0.0647 0.0647
Leishmania major monoglyceride lipase, putative 0.0566 0.7647 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0727 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0566 0.7647 0.5
Plasmodium vivax PST-A protein 0.0566 0.7647 1
Brugia malayi Amidase family protein 0.0088 0.0647 0.0647
Echinococcus granulosus fatty acid amide hydrolase 1 0.0088 0.0647 0.0647
Loa Loa (eye worm) amidase 0.0088 0.0647 0.0413
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0088 0.0647 0.0647
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0566 0.7647 1
Plasmodium falciparum lysophospholipase, putative 0.0566 0.7647 1
Schistosoma mansoni amidase 0.0727 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0727 1 1
Brugia malayi putative amidase 0.0088 0.0647 0.0647
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0566 0.7647 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0566 0.7647 0.5
Mycobacterium ulcerans hypothetical protein 0.0566 0.7647 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.
 
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

No literature references available for this target.

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