Detailed information for compound 1857150

Basic information

Technical information
  • TDR Targets ID: 1857150
  • Name: 5-(phenoxymethyl)-4-(pyridin-4-ylmethylidenea mino)-2H-1,2,4-triazole-3-thione
  • MW: 311.362 | Formula: C15H13N5OS
  • H donors: 0 H acceptors: 3 LogP: 2.07 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Sc1nnc(n1/N=C/c1ccncc1)COc1ccccc1
  • InChi: 1S/C15H13N5OS/c22-15-19-18-14(11-21-13-4-2-1-3-5-13)20(15)17-10-12-6-8-16-9-7-12/h1-10H,11H2,(H,19,22)/b17-10+
  • InChiKey: IPERPVOPRRYREB-LICLKQGHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(phenoxymethyl)-4-(4-pyridylmethyleneamino)-2H-1,2,4-triazole-3-thione
  • 5-(phenoxymethyl)-4-[(4-pyridinylmethylene)amino]-4H-1,2,4-triazole-3-thiol
  • ST5061791
  • MLS000676253
  • SMR000271999

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase 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
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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 mansoni aldehyde dehydrogenase 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 aldehyde dehydrogenase 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
Trichomonas vaginalis set domain proteins, putative 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
Schistosoma mansoni aldehyde dehydrogenase 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
Candida albicans Mitochondrial aldehyde dehydrogenase 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
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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein 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
Mycobacterium ulcerans 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1536 0.4997
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0068 0.1309 0.1279
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0103 0.2725 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0103 0.2725 0.27
Brugia malayi Pre-SET motif family protein 0.0251 0.8618 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0103 0.2725 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0103 0.2725 0.5
Onchocerca volvulus 0.0043 0.0348 0.0297
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0103 0.2725 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0348 0.0345
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1536 0.555
Brugia malayi beta-lactamase family protein 0.0043 0.0348 0.0366
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0103 0.2725 0.27
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0103 0.2725 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1536 0.5636
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0103 0.2725 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0348 0.0345
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0348 0.0315
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0103 0.2725 1
Trichomonas vaginalis esterase, putative 0.0043 0.0348 0.0315
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0348 0.0323
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0103 0.2725 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0053 0.0194
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0103 0.2725 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0348 0.0345
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0103 0.2725 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.1309 0.1467
Toxoplasma gondii ABC1 family protein 0.0043 0.0348 0.1106
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0068 0.1309 0.1279
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0103 0.2725 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0348 0.1106
Mycobacterium leprae Probable lipase LipE 0.0043 0.0348 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0068 0.1309 0.4803
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0103 0.2725 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0103 0.2725 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0348 0.0323
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0103 0.2725 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1536 0.4997
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0348 0.0323
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0348 0.1278
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0103 0.2725 1
Onchocerca volvulus 0.0043 0.0348 0.0297
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0068 0.1307 0.4032
Loa Loa (eye worm) hypothetical protein 0.0043 0.0348 0.0345
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1536 0.555
Onchocerca volvulus 0.0182 0.5879 0.5857
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0071 0.1453 0.1635
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0348 0.0315
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0068 0.1309 0.1467
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0348 0.0323
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0348 0.0323
Mycobacterium tuberculosis Conserved protein 0.0043 0.0348 0.0323
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0103 0.2725 0.27
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1536 0.1556
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0348 0.0323
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0103 0.2725 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0348 0.0323
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0103 0.2725 1
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0103 0.2725 0.3134
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0103 0.2725 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0103 0.2725 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1536 0.555
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0348 0.0315
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0068 0.1309 0.1467
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0103 0.2725 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.5879 0.6802
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0068 0.1309 0.4701
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0103 0.2725 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.9671 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0103 0.2725 1
Onchocerca volvulus 0.0043 0.0348 0.0297
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0103 0.2725 0.27
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1536 0.4997
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0103 0.2725 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0348 0.1106
Brugia malayi Pre-SET motif family protein 0.0036 0.0053 0.0021
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0348 0.0315
Loa Loa (eye worm) hypothetical protein 0.0043 0.0348 0.0345
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0348 0.0366
Loa Loa (eye worm) beta-lactamase 0.0043 0.0348 0.0345
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1536 0.555
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1536 0.4997
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0103 0.2725 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0103 0.2725 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8618 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0103 0.2725 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0348 0.0315
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0348 0.0345
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0103 0.2725 1
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0103 0.2725 0.5
Brugia malayi beta-lactamase 0.0043 0.0348 0.0366
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0348 0.1106
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0103 0.2725 0.27
Loa Loa (eye worm) hypothetical protein 0.0043 0.0348 0.0345
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0103 0.2725 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0071 0.1453 0.1635
Brugia malayi beta-lactamase family protein 0.0043 0.0348 0.0366
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0103 0.2725 1
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0348 0.0323
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0103 0.2725 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0348 1
Brugia malayi hypothetical protein 0.0182 0.5879 0.6809
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0103 0.2725 1
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.0068 0.1307 0.4032
Mycobacterium tuberculosis Conserved protein 0.0043 0.0348 0.0323
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0068 0.1307 0.4032
Leishmania major glyceraldehyde-3-phosphate dehydrogenase-like protein 0.0068 0.1307 0.4032
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0348 0.1106

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.12 uM PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028] ChEMBL. No reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028] 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) 3.1623 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) = 7.9433 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
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 29.0929 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 Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] 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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