Detailed information for compound 1325047

Basic information

Technical information
  • TDR Targets ID: 1325047
  • Name: 4-methyl-5-{[(2-phenoxyethyl)thio]methyl}-4H- 1,2,4-triazole-3-thiol
  • MW: 281.397 | Formula: C12H15N3OS2
  • H donors: 0 H acceptors: 2 LogP: 2.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c(CSCCOc2ccccc2)nnc1S
  • InChi: 1S/C12H15N3OS2/c1-15-11(13-14-12(15)17)9-18-8-7-16-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,17)
  • InChiKey: VBPXNAZDNIKQSR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000860744
  • SMR000459528
  • ZINC02157978

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Trypanosoma brucei hypothetical protein, conserved Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E 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 lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania major hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania donovani HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma brucei hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma congolense HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
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
Loa Loa (eye worm) hypothetical protein 0.0036 0.022 0.022
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0056 0.0976 0.0976
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0188 0.0188
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.005 0.0762 0.088
Brugia malayi cell division control protein 2 homolog 0.005 0.0762 0.0902
Echinococcus multilocularis cyclin dependent kinase 5 0.005 0.0762 0.0762
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0186 0.5969 0.5969
Giardia lamblia Kinase, CMGC CDK 0.005 0.0762 0.7288
Trypanosoma cruzi cdc2-related kinase 1 0.005 0.0762 0.088
Trypanosoma brucei protein kinase, putative 0.0056 0.0976 0.1126
Loa Loa (eye worm) jmjC domain-containing protein 0.0114 0.3188 0.3188
Plasmodium falciparum protein kinase 5 0.005 0.0762 0.7809
Loa Loa (eye worm) hypothetical protein 0.0101 0.2712 0.2712
Onchocerca volvulus 0.0036 0.022 0.0034
Trypanosoma brucei cdc2-related kinase 1 0.005 0.0762 0.088
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0056 0.0976 0.1126
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.022 0.022
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0056 0.0976 0.0976
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.8668 1
Brugia malayi intracellular kinase 0.0056 0.0976 0.1155
Brugia malayi Bromodomain containing protein 0.0035 0.0188 0.0222
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0292 1 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0188 0.1921
Schistosoma mansoni hypothetical protein 0.0035 0.0188 0.0188
Brugia malayi Protein kinase domain containing protein 0.0103 0.2773 0.3279
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0103 0.2773 0.3199
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0056 0.0976 0.0976
Echinococcus multilocularis cyclin dependent kinase 0.005 0.0762 0.0762
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.022 0.022
Onchocerca volvulus 0.0056 0.0976 0.0822
Echinococcus multilocularis cyclin dependent kinase 1 0.005 0.0762 0.0762
Echinococcus multilocularis peregrin 0.0035 0.0188 0.0188
Brugia malayi jmjC domain containing protein 0.0186 0.5969 0.7059
Entamoeba histolytica protein kinase, putative 0.0103 0.2773 1
Brugia malayi PHD-finger family protein 0.0035 0.0188 0.0222
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0188 0.1921
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.022 0.022
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0976 0.0237
Trypanosoma brucei cdc2-related kinase 3 0.005 0.0762 0.088
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.005 0.0762 0.0762
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1622 0.1622
Trypanosoma brucei hypothetical protein, conserved 0.0257 0.8668 1
Plasmodium falciparum glycogen synthase kinase 3 0.0056 0.0976 1
Brugia malayi hypothetical protein 0.014 0.4183 0.4947
Giardia lamblia Kinase, CMGC GSK 0.0056 0.0976 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0056 0.0976 0.0976
Entamoeba histolytica protein kinase domain containing protein 0.0056 0.0976 0.1064
Plasmodium falciparum phd finger protein, putative 0.0035 0.0188 0.1921
Brugia malayi jmjC domain containing protein 0.0114 0.3188 0.377
Brugia malayi Pre-SET motif family protein 0.0251 0.8455 1
Entamoeba histolytica protein kinase, putative 0.0103 0.2773 1
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0292 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0114 0.3188 0.3188
Schistosoma mansoni jumonji domain containing protein 0.0163 0.5062 0.5062
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0056 0.0976 0.0976
Loa Loa (eye worm) hypothetical protein 0.0049 0.0702 0.0702
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0715 0.0715
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.005 0.0762 0.0762
Loa Loa (eye worm) hypothetical protein 0.0079 0.1874 0.1874
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.005 0.0762 0.0762
Leishmania major hypothetical protein, conserved 0.0257 0.8668 1
Plasmodium vivax protein kinase Crk2 0.005 0.0762 0.7809
Brugia malayi Pre-SET motif family protein 0.0036 0.022 0.026
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0103 0.2773 0.3199
Echinococcus multilocularis lysine specific demethylase 5A 0.0114 0.3188 0.3188
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.005 0.0762 0.088
Echinococcus granulosus peregrin 0.0035 0.0188 0.0188
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.022 0.022
Schistosoma mansoni jumonji/arid domain-containing protein 0.0114 0.3188 0.3188
Echinococcus granulosus cyclin dependent kinase 5 0.005 0.0762 0.0762
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0715 0.0715
Plasmodium vivax glycogen synthase kinase 3, putative 0.0056 0.0976 1
Echinococcus granulosus lysine specific demethylase 5A 0.0114 0.3188 0.3188
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8455 0.8455
Entamoeba histolytica protein kinase domain containing protein 0.0056 0.0976 0.1064
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0103 0.2773 0.3199
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.022 0.2251
Trypanosoma cruzi cdc2-related kinase 3 0.005 0.0762 0.088
Loa Loa (eye worm) hypothetical protein 0.014 0.4183 0.4183
Trypanosoma cruzi cdc2-related kinase 3 0.005 0.0762 0.088
Entamoeba histolytica hypothetical protein 0.0103 0.2773 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.022 0.022
Trypanosoma cruzi cdc2-related kinase 1 0.005 0.0762 0.088
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.005 0.0762 0.0762
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.022 0.022
Echinococcus multilocularis cyclin dependent kinase 1 0.005 0.0762 0.0762
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0762 0.0762
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.8668 1
Echinococcus granulosus dual specificity 0.0103 0.2773 0.2773
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0056 0.0976 1
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0976 0.0237
Brugia malayi Protein kinase domain containing protein 0.005 0.0762 0.0902
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0103 0.2773 0.2773
Entamoeba histolytica protein kinase, putative 0.0056 0.0976 0.1064
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0188 0.1921
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0188 0.0188
Echinococcus granulosus cyclin dependent kinase 1 0.005 0.0762 0.0762
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0188 0.0188
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.022 0.022
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0188 0.0188
Schistosoma mansoni serine/threonine protein kinase 0.005 0.0762 0.0762
Echinococcus granulosus cyclin dependent kinase 0.005 0.0762 0.0762
Echinococcus multilocularis dual specificity 0.0103 0.2773 0.2773
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0056 0.0976 0.1126
Loa Loa (eye worm) hypothetical protein 0.0101 0.2712 0.2712
Trichomonas vaginalis set domain proteins, putative 0.0286 0.9783 1
Loa Loa (eye worm) hypothetical protein 0.0292 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0186 0.5969 0.5969
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.2773 0.2773
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.005 0.0762 0.7809
Onchocerca volvulus 0.0286 0.9783 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0103 0.2773 0.3199
Loa Loa (eye worm) hypothetical protein 0.0035 0.0188 0.0188
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0169 0.0169
Entamoeba histolytica protein kinase domain containing protein 0.0103 0.2773 1
Giardia lamblia Kinase, CMGC CDK 0.005 0.0762 0.7288
Plasmodium vivax SET domain protein, putative 0.0036 0.022 0.2251
Echinococcus granulosus protein kinase shaggy 0.0056 0.0976 0.0976
Giardia lamblia Kinase, CMGC GSK 0.0056 0.0976 1
Echinococcus multilocularis protein kinase shaggy 0.0056 0.0976 0.0976
Loa Loa (eye worm) hypothetical protein 0.014 0.4183 0.4183

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) 12.5893 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) = 28.1838 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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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