Detailed information for compound 838134

Basic information

Technical information
  • TDR Targets ID: 838134
  • Name: 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2- yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetam ide
  • MW: 357.43 | Formula: C17H19N5O2S
  • H donors: 1 H acceptors: 3 LogP: 1.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)n1c(SCC(=O)N)nnc1Cc1cccn1C
  • InChi: 1S/C17H19N5O2S/c1-21-9-3-4-13(21)10-16-19-20-17(25-11-15(18)23)22(16)12-5-7-14(24-2)8-6-12/h3-9H,10-11H2,1-2H3,(H2,18,23)
  • InChiKey: JTUYHXZLWIIGKJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-(4-methoxyphenyl)-5-[(1-methyl-2-pyrrolyl)methyl]-1,2,4-triazol-3-yl]thio]acetamide
  • 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]thio]acetamide
  • 2-[[4-(4-methoxyphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • SMR000095623
  • MLS000118683

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Loa Loa (eye worm) hypothetical protein 0.0166 0.4648 0.683
Loa Loa (eye worm) hypothetical protein 0.0211 0.6806 1
Trypanosoma cruzi aminopeptidase, putative 0.0069 0 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0069 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0069 0 0.5
Entamoeba histolytica aminopeptidase, putative 0.0069 0 0.5
Onchocerca volvulus 0.0236 0.7976 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0069 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0069 0 0.5
Echinococcus granulosus aminopeptidase N 0.0236 0.7976 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0191 0.5818 0.8549
Echinococcus multilocularis aminopeptidase N 0.0236 0.7976 1
Brugia malayi Peptidase family M1 containing protein 0.0236 0.7976 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0069 0 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0069 0 0.5
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0069 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0069 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0069 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0069 0 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0069 0 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0069 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 100 uM PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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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