Detailed information for compound 1330405

Basic information

Technical information
  • TDR Targets ID: 1330405
  • Name: 3-(3-phenylprop-2-enylsulfanyl)-5-pyridin-3-y l-1,2,4-triazol-4-amine
  • MW: 309.389 | Formula: C16H15N5S
  • H donors: 1 H acceptors: 3 LogP: 2.75 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nn1c(SC/C=C/c2ccccc2)nnc1c1cccnc1
  • InChi: 1S/C16H15N5S/c17-21-15(14-9-4-10-18-12-14)19-20-16(21)22-11-5-8-13-6-2-1-3-7-13/h1-10,12H,11,17H2/b8-5+
  • InChiKey: JAEFXGLOCORMMM-VMPITWQZSA-N  

Network

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Synonyms

  • 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-amine
  • 3-(3-phenylprop-2-enylsulfanyl)-5-(3-pyridyl)-1,2,4-triazol-4-amine
  • 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-(3-pyridyl)-1,2,4-triazol-4-amine
  • 3-(3-phenylprop-2-enylthio)-5-(3-pyridyl)-1,2,4-triazol-4-amine
  • 3-[[(E)-3-phenylprop-2-enyl]thio]-5-(3-pyridyl)-1,2,4-triazol-4-amine
  • [3-[[(E)-3-phenylprop-2-enyl]thio]-5-(3-pyridyl)-1,2,4-triazol-4-yl]amine
  • [3-(3-phenylprop-2-enylthio)-5-(3-pyridyl)-1,2,4-triazol-4-yl]amine
  • SMR000043249
  • MLS000041374
  • ST5083534
  • ZINC02438687

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references
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
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 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
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aminotransferase 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
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
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 leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
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
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0184 0.5979 1
Loa Loa (eye worm) hypothetical protein 0.0043 0 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1274 0.1274
Loa Loa (eye worm) hypothetical protein 0.0043 0 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 0.5979 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1274 1
Brugia malayi beta-lactamase family protein 0.0043 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1274 0.213
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1274 1
Mycobacterium ulcerans hypothetical protein 0.0184 0.5979 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1274 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1274 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1274 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0 0.5
Brugia malayi beta-lactamase 0.0043 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1274 0.213
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0184 0.5979 1
Loa Loa (eye worm) beta-lactamase 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Brugia malayi beta-lactamase family protein 0.0043 0 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0184 0.5979 0.5979
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1274 0.213
Loa Loa (eye worm) hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1274 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 0.5979 0.5979
Loa Loa (eye worm) hypothetical protein 0.0043 0 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 0.311 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) = 3.9811 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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