Detailed information for compound 1388489

Basic information

Technical information
  • TDR Targets ID: 1388489
  • Name: 4-(3-methylbutyl)-5-(phenoxymethyl)-2H-1,2,4- triazole-3-thione
  • MW: 277.385 | Formula: C14H19N3OS
  • H donors: 0 H acceptors: 2 LogP: 3.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCn1c(COc2ccccc2)nnc1S)C
  • InChi: 1S/C14H19N3OS/c1-11(2)8-9-17-13(15-16-14(17)19)10-18-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,19)
  • InChiKey: SSXZGMOCHMKNCC-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-isopentyl-5-(phenoxymethyl)-2H-1,2,4-triazole-3-thione
  • 4-isoamyl-5-(phenoxymethyl)-2H-1,2,4-triazole-3-thione
  • MLS000771936
  • SMR000376552
  • T5376847
  • ZINC04200472

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
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

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
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0822 0.1417
Toxoplasma gondii divalent metal transporter, putative 0.0171 0.5802 1
Schistosoma mansoni divalent metal transporter DMT1B 0.0171 0.5802 1
Schistosoma mansoni divalent metal transporter DMT1B 0.0171 0.5802 1
Echinococcus multilocularis divalent metal transporter DMT1B 0.0171 0.5802 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0871 0.1501
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) 0.0106 0.3416 0.5
Mycobacterium ulcerans manganese transport protein MntH 0.0171 0.5802 1
Brugia malayi Pre-SET motif family protein 0.0251 0.8732 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0871 0.1501
Loa Loa (eye worm) hypothetical protein 0.0171 0.5802 0.6645
Plasmodium falciparum transporter, putative 0.0171 0.5802 0.5
Brugia malayi NRAMP-like transporter K11G12.4 0.0171 0.5802 0.6645
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8732 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0871 0.1501
Brugia malayi Pre-SET motif family protein 0.0036 0.0871 0.0997
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0871 0.1501
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0871 0.1501
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) 0.0106 0.3416 1
Echinococcus granulosus divalent metal transporter DMT1B 0.0171 0.5802 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0871 0.0997
Loa Loa (eye worm) hypothetical protein 0.0171 0.5802 0.6645
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0871 0.1501
Onchocerca volvulus Protein Malvolio homolog 0.0171 0.5802 0.5802
Plasmodium vivax metal transporter, putative 0.0171 0.5802 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0871 0.1501
Onchocerca volvulus 0.0036 0.0871 0.0871

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.122 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.7783 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: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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