Detailed information for compound 1420490

Basic information

Technical information
  • TDR Targets ID: 1420490
  • Name: 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol -3-yl]sulfanyl]acetonitrile
  • MW: 306.385 | Formula: C17H14N4S
  • H donors: 0 H acceptors: 3 LogP: 3.74 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCSc1nnc(n1c1ccccc1)c1cccc(c1)C
  • InChi: 1S/C17H14N4S/c1-13-6-5-7-14(12-13)16-19-20-17(22-11-10-18)21(16)15-8-3-2-4-9-15/h2-9,12H,11H2,1H3
  • InChiKey: WMZWQCYVBJMYDV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]acetonitrile
  • 2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanenitrile
  • ASN 02324933
  • ZINC03543367
  • MLS000035886
  • SMR000001723
  • (4-Phenyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0.0393 0.5
Echinococcus multilocularis Aminotransferase class III 0.0026 0.0393 0.276
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0026 0.0393 0.276
Giardia lamblia TCP-1 chaperonin subunit beta 0.0024 0.0315 0.5
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0026 0.0393 0.276
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 0.734 0.7253
Entamoeba histolytica T-complex protein 1 beta subunit, putative 0.0024 0.0315 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0597 1
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0416 1
Brugia malayi T-complex protein 1, beta subunit 0.0024 0.0315 0.0362
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0184 0.734 1
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0393 0.276
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.4602 0.5116
Brugia malayi Pre-SET motif family protein 0.0031 0.0597 0.0687
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.4602 0.5116
Brugia malayi Pre-SET motif family protein 0.0214 0.8694 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0597 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0214 0.8694 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0416 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0416 1
Plasmodium vivax ornithine aminotransferase, putative 0.0026 0.0393 0.276
Mycobacterium tuberculosis Probable aminotransferase 0.0184 0.734 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0597 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 0.734 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0416 0.0121
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0026 0.0393 0.0452
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0416 0.3597
Brugia malayi T-complex protein 1, beta subunit 0.0024 0.0315 0.0362
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0597 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0597 0.0337
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0597 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0547 0.8234
Plasmodium falciparum ornithine aminotransferase 0.0026 0.0393 0.7672
Brugia malayi MH2 domain containing protein 0.0122 0.4602 0.5293
Leishmania major hypothetical protein, conserved 0.0027 0.0416 1
Plasmodium vivax SET domain protein, putative 0.0031 0.0597 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0597 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0597 1
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0416 0.3597
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0.0393 0.5
Mycobacterium ulcerans hypothetical protein 0.0184 0.734 1
Trichomonas vaginalis set domain proteins, putative 0.0244 1 1
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0393 0.276
Brugia malayi hypothetical protein 0.0027 0.0416 0.0479
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0416 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 0.734 1
Echinococcus granulosus Aminotransferase class III 0.0026 0.0393 0.276
Echinococcus granulosus ornithine aminotransferase 0.0026 0.0393 0.276
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0416 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0597 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 3.22 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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: 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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