Detailed information for compound 687769

Basic information

Technical information
  • TDR Targets ID: 687769
  • Name: 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-y l)sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
  • MW: 391.468 | Formula: C16H17N5O3S2
  • H donors: 2 H acceptors: 3 LogP: 2.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1NC(=O)CSc1nnc(n1N)c1cccs1
  • InChi: 1S/C16H17N5O3S2/c1-23-10-5-6-11(12(8-10)24-2)18-14(22)9-26-16-20-19-15(21(16)17)13-4-3-7-25-13/h3-8H,9,17H2,1-2H3,(H,18,22)
  • InChiKey: LUTQTDHTECNRIR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-amino-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
  • 2-[[4-amino-5-(2-thienyl)-1,2,4-triazol-3-yl]thio]-N-(2,4-dimethoxyphenyl)acetamide
  • 2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethoxyphenyl)ethanamide
  • ZINC04536505

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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
Brugia malayi Pre-SET motif family protein 0.0036 0.0063 0.0073
Echinococcus granulosus geminin 0.0165 0.5175 0.6236
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0601 0.0697
Toxoplasma gondii CAAX amino terminal protease family protein 0.0039 0.0175 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0037 0.0107 0.0054
Onchocerca volvulus 0.0097 0.248 0.2433
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.5287 0.6348
Loa Loa (eye worm) hypothetical protein 0.0154 0.4734 0.5492
Brugia malayi Pre-SET motif family protein 0.0251 0.862 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0063 0.0073
Schistosoma mansoni gabp alpha 0.0073 0.1541 0.2064
Loa Loa (eye worm) hypothetical protein 0.0154 0.4734 0.5492
Loa Loa (eye worm) hypothetical protein 0.0243 0.8292 0.962
Echinococcus multilocularis muscleblind protein 0.0154 0.4734 0.5676
Plasmodium falciparum protease, putative 0.0039 0.0175 0.5
Loa Loa (eye worm) fli-1 protein 0.0222 0.7467 0.8663
Echinococcus granulosus CAAX prenyl protease 2 0.0188 0.6118 0.7375
Brugia malayi Ets-domain containing protein 0.0073 0.1541 0.1788
Schistosoma mansoni hypothetical protein 0.0165 0.5175 0.693
Entamoeba histolytica CAAX prenyl protease family 0.0188 0.6118 1
Mycobacterium ulcerans hypothetical protein 0.0039 0.0175 0.5
Brugia malayi hypothetical protein 0.0243 0.8292 0.962
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.862 1
Schistosoma mansoni ets-related 0.0222 0.7467 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0634 0.0736
Toxoplasma gondii hypothetical protein 0.0039 0.0175 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0063 0.0064
Echinococcus granulosus muscleblind protein 0.0154 0.4734 0.5703
Echinococcus granulosus GA binding protein alpha chain 0.0073 0.1541 0.1848
Loa Loa (eye worm) hypothetical protein 0.005 0.0634 0.0736
Entamoeba histolytica CAAX amino terminal protease family 0.0039 0.0175 0.0113
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.8292 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0167 0.5287 0.6372
Loa Loa (eye worm) hypothetical protein 0.0063 0.1119 0.1298
Giardia lamblia Hypothetical protein 0.0188 0.6118 0.5
Schistosoma mansoni hypothetical protein 0.005 0.0601 0.0805
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0167 0.5287 0.6134
Brugia malayi Fli-1 protein 0.0222 0.7467 0.8663
Brugia malayi CAAX amino terminal protease family protein 0.0188 0.6118 0.7098
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0107 0.0125
Schistosoma mansoni alpha-glucosidase 0.0144 0.436 0.5839
Trypanosoma brucei CAAX amino terminal protease, putative 0.0188 0.6118 1
Chlamydia trachomatis hypothetical protein 0.0039 0.0175 0.5
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0073 0.1541 0.1788
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0.0107 0.3946
Brugia malayi Muscleblind-like protein 0.0154 0.4734 0.5492
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Onchocerca volvulus 0.005 0.0601 0.0541
Brugia malayi MH2 domain containing protein 0.0121 0.3429 0.3978
Brugia malayi Glycosyl hydrolases family 31 protein 0.0167 0.5287 0.6134
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0188 0.6118 1
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0188 0.6118 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0037 0.0107 0.0125
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0063 0.0084
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0634 0.0736
Mycobacterium tuberculosis Conserved hypothetical protein 0.0039 0.0175 0.5
Schistosoma mansoni alpha-glucosidase 0.0144 0.436 0.5839
Mycobacterium ulcerans integral membrane protein 0.0039 0.0175 0.5
Echinococcus multilocularis CAAX prenyl protease 2 0.0188 0.6118 0.7358
Echinococcus multilocularis GA binding protein alpha chain 0.0073 0.1541 0.1796
Loa Loa (eye worm) hypothetical protein 0.0188 0.6118 0.7098
Brugia malayi Ets-domain containing protein 0.0073 0.1541 0.1788
Entamoeba histolytica CAAX amino terminal protease family 0.0039 0.0175 0.0113
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0188 0.6118 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0188 0.6118 0.8193
Mycobacterium ulcerans hypothetical protein 0.0039 0.0175 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.3429 0.3978
Schistosoma mansoni survival motor neuron protein 0.005 0.0601 0.0805
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0039 0.0175 0.5
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0039 0.0175 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0063 0.0084
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.8292 1
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0188 0.6118 0.6076
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0063 0.0084
Schistosoma mansoni alpha glucosidase 0.0037 0.0107 0.0144
Mycobacterium tuberculosis Probable integral membrane protein 0.0039 0.0175 0.5
Echinococcus multilocularis muscleblind protein 1 0.0154 0.4734 0.5676
Plasmodium vivax protease, putative 0.0039 0.0175 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0037 0.0107 0.0117
Echinococcus multilocularis geminin 0.0165 0.5175 0.6212
Echinococcus multilocularis lysosomal alpha glucosidase 0.0167 0.5287 0.6348
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0188 0.6118 0.8193
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.3429 0.3978
Toxoplasma gondii hypothetical protein 0.0039 0.0175 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0634 0.0736
Treponema pallidum hypothetical protein 0.0039 0.0175 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0063 0.0084
Schistosoma mansoni hypothetical protein 0.0165 0.5175 0.693

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 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) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 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) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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