Detailed information for compound 1876681

Basic information

Technical information
  • TDR Targets ID: 1876681
  • Name: 4-[(3-methylphenyl)methylideneamino]-5-pyridi n-2-yl-2H-1,2,4-triazole-3-thione
  • MW: 295.362 | Formula: C15H13N5S
  • H donors: 0 H acceptors: 3 LogP: 2.64 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)/C=N/n1c(S)nnc1c1ccccn1
  • InChi: 1S/C15H13N5S/c1-11-5-4-6-12(9-11)10-17-20-14(18-19-15(20)21)13-7-2-3-8-16-13/h2-10H,1H3,(H,19,21)/b17-10+
  • InChiKey: ZSURWDPNKHXGIP-LICLKQGHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(3-methylphenyl)methyleneamino]-5-(2-pyridyl)-2H-1,2,4-triazole-3-thione
  • 4-[(3-methylbenzylidene)amino]-5-(2-pyridyl)-2H-1,2,4-triazole-3-thione
  • ST5058714
  • 5-Pyridin-2-yl-4-{[1-m-tolyl-meth-(E)-ylidene]-amino}-4H-[1,2,4]triazole-3-thiol
  • MLS000588448
  • SMR000219838

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin 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 bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp 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) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0074 0.2374 0.7089
Schistosoma mansoni coup transcription factor 0.0012 0.0156 0.025
Schistosoma mansoni zinc finger protein 0.0018 0.0381 0.0943
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0156 0.025
Brugia malayi Pre-SET motif family protein 0.0037 0.1038 0.1026
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1274 0.3698
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0156 0.025
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0156 0.0006
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0156 0.025
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0156 0.025
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0028 0.0731 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0156 0.0006
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0156 0.0006
Echinococcus granulosus cpg binding protein 0.0039 0.1115 0.3208
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0156 0.025
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0156 0.0006
Brugia malayi F/Y-rich N-terminus family protein 0.0014 0.0228 0.0084
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0156 0.025
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0037 0.1038 0.297
Loa Loa (eye worm) hypothetical protein 0.0012 0.0156 0.0006
Schistosoma mansoni cpg binding protein 0.0035 0.0962 0.2735
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0028 0.0731 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0037 0.1038 0.297
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0074 0.2374 0.7089
Entamoeba histolytica hypothetical protein 0.0028 0.0731 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0156 0.025
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0156 0.025
Trichomonas vaginalis set domain proteins, putative 0.0287 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0156 0.0006
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0156 0.0006
Loa Loa (eye worm) hypothetical protein 0.0053 0.1635 0.1726
Schistosoma mansoni zinc finger protein 0.0026 0.0637 0.1733
Plasmodium vivax SET domain protein, putative 0.0037 0.1038 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0156 0.025
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0156 0.025
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0156 0.025
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0457 0.1178
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0612 0.0536
Brugia malayi CXXC zinc finger family protein 0.0035 0.0962 0.0937
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0156 0.025
Schistosoma mansoni hypothetical protein 0.0018 0.0381 0.0943
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0156 0.0006
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0156 0.025
Schistosoma mansoni cpg binding protein 0.0039 0.1115 0.3208
Loa Loa (eye worm) hypothetical protein 0.0148 0.5022 0.5661
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0963 0.2739
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.3318 0.3677
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0156 0.0006
Echinococcus granulosus fetal alzheimer antigen falz 0.0029 0.0765 0.2129
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0156 0.025
Brugia malayi Bromodomain containing protein 0.0046 0.1376 0.1419
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0156 0.025
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0156 0.025
Onchocerca volvulus Huntingtin homolog 0.0148 0.5022 0.4943
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0156 0.025
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0457 0.1178
Leishmania major phosphopantetheinyl transferase-like protein 0.0028 0.0731 1
Echinococcus granulosus zinc finger protein 0.0026 0.0637 0.1733
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1776 0.5246
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0156 0.025
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1776 0.5246
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0156 0.025
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.3318 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0037 0.1038 0.2057
Loa Loa (eye worm) hypothetical protein 0.0012 0.0156 0.0006
Schistosoma mansoni cpg binding protein 0.0039 0.1115 0.3208
Echinococcus multilocularis cpg binding protein 0.0039 0.1115 0.3208
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0075 0.2403 0.718
Loa Loa (eye worm) hypothetical protein 0.0148 0.5022 0.5661
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0156 0.0006
Loa Loa (eye worm) hypothetical protein 0.0046 0.1379 0.1428
Onchocerca volvulus 0.0035 0.0962 0.0819
Loa Loa (eye worm) hypothetical protein 0.0012 0.0156 0.0006
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0156 0.025
Loa Loa (eye worm) hypothetical protein 0.0012 0.0156 0.0006
Trypanosoma brucei hypothetical protein, conserved 0.0028 0.0731 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0028 0.0731 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0156 0.025
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0029 0.0765 0.2129
Loa Loa (eye worm) hypothetical protein 0.0085 0.278 0.3056
Onchocerca volvulus 0.01 0.3318 0.3212
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0156 0.025
Onchocerca volvulus 0.0037 0.1038 0.0896
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0156 0.0006
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0156 0.025
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1776 0.5246
Loa Loa (eye worm) hypothetical protein 0.01 0.3318 0.3681
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0252 0.8755 1
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0483 0.0387
Trypanosoma cruzi ISWI complex protein 0.0018 0.0381 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0612 0.1655
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0028 0.0731 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0457 0.1178
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0156 0.025
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0151 0.0234
Mycobacterium leprae conserved hypothetical protein 0.0028 0.0731 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0037 0.1038 0.297
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.3318 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1482 0.1547
Trypanosoma cruzi ISWI complex protein 0.0018 0.0381 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0.5022 0.4943
Toxoplasma gondii histone lysine methyltransferase SET1 0.007 0.2224 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0156 0.025
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0028 0.0731 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1776 0.5246
Loa Loa (eye worm) hypothetical protein 0.0057 0.1776 0.1889
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0028 0.0731 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0029 0.0765 0.2129
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0151 0.0234
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0156 0.025
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0457 0.1178
Brugia malayi PHD-finger family protein 0.0032 0.0868 0.0828
Brugia malayi hypothetical protein 0.0148 0.5022 0.5659
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0028 0.0731 0.5
Brugia malayi Pre-SET motif family protein 0.0252 0.8755 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.3318 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0156 0.025
Brugia malayi Bromodomain containing protein 0.0093 0.3036 0.3349
Echinococcus multilocularis zinc finger protein 0.0026 0.0637 0.1733
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0156 0.025
Loa Loa (eye worm) hypothetical protein 0.0012 0.0156 0.0006
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0962 0.0943
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0156 0.025
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1274 0.3698
Loa Loa (eye worm) hypothetical protein 0.0012 0.0156 0.0006
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0156 0.025
Schistosoma mansoni bromodomain containing protein 0.0078 0.2529 0.7567

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 67.53 uM PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787] ChEMBL. No reference
Potency (functional) 1.4125 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) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 31.6228 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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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