Detailed information for compound 1531644

Basic information

Technical information
  • TDR Targets ID: 1531644
  • Name: 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl] -4-methyl-2H-1,2,4-triazole-3-thione
  • MW: 316.221 | Formula: C10H14BrN5S
  • H donors: 0 H acceptors: 3 LogP: 1.64 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn(c(c1Br)C)CCc1nnc(n1C)S
  • InChi: 1S/C10H14BrN5S/c1-6-9(11)7(2)16(14-6)5-4-8-12-13-10(17)15(8)3/h4-5H2,1-3H3,(H,13,17)
  • InChiKey: OHDLJYJJFYAOIK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[2-(4-bromo-3,5-dimethyl-pyrazol-1-yl)ethyl]-4-methyl-2H-1,2,4-triazole-3-thione
  • 5-[2-(4-bromo-3,5-dimethyl-1-pyrazolyl)ethyl]-4-methyl-2H-1,2,4-triazole-3-thione
  • ZINC00374643
  • 5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-methyl-4H-1,2,4-triazole-3-thiol
  • MLS000539143
  • SMR000160162

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 4A Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
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 Probable JmjC domain-containing histone demethylation protein 3B, putative 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) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Plasmodium yoelii hypothetical 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
Echinococcus multilocularis jumonji 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
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) pre-SET domain-containing protein 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
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma japonicum expressed 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
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
Leishmania braziliensis 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
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
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
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0053 0.0065
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0165 0.5199 1
Loa Loa (eye worm) hypothetical protein 0.006 0.102 0.1164
Brugia malayi jmjC domain containing protein 0.0115 0.3206 0.3706
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.3206 0.6168
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0053 0.0065
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0568 0.1059
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0053 0.0065
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0165 0.5199 0.5
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0165 0.5199 0.6023
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.884 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0053 0.0039
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0568 0.1092
Brugia malayi jmjC domain containing protein 0.0043 0.0314 0.0343
Leishmania major hypothetical protein, conserved 0.0257 0.884 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1511 0.1735
Trypanosoma brucei hypothetical protein, conserved 0.0257 0.884 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0165 0.5199 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0165 0.5199 0.6023
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.3206 0.6153
Plasmodium vivax SET domain protein, putative 0.0036 0.0053 0.0065
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.884 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0314 0.0569
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0165 0.5199 0.6023
Giardia lamblia PHD finger protein 15 0.0035 0.0019 0.5
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0165 0.5199 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0053 0.0065
Echinococcus granulosus peregrin 0.0035 0.0019 0.0037
Onchocerca volvulus 0.0036 0.0053 0.0034
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0019 0.0037
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0165 0.5199 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0314 0.0569
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0053 0.0101
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0053 0.0065
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8618 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0314 0.0343
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0053 0.0065
Loa Loa (eye worm) hypothetical protein 0.0036 0.0053 0.0039
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.8618 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0053 0.0065
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0314 0.0604
Schistosoma mansoni jumonji domain containing protein 0.0092 0.2263 0.4333
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0165 0.5199 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0165 0.5199 0.6023
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0314 0.0569
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0165 0.5199 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 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) 7.0795 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) 19.9526 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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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