Detailed information for compound 1336002

Basic information

Technical information
  • TDR Targets ID: 1336002
  • Name: N-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl )methylsulfanyl]-1,2,4-triazol-4-amine
  • MW: 332.371 | Formula: C16H14F2N4S
  • H donors: 1 H acceptors: 2 LogP: 3.88 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CSc1nncn1NCc1ccc(cc1)F
  • InChi: 1S/C16H14F2N4S/c17-14-5-1-12(2-6-14)9-20-22-11-19-21-16(22)23-10-13-3-7-15(18)8-4-13/h1-8,11,20H,9-10H2
  • InChiKey: IWPLTWOKMRAKHS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-fluorophenyl)methyl]-3-[(4-fluorophenyl)methylthio]-1,2,4-triazol-4-amine
  • (4-fluorobenzyl)-[3-[(4-fluorobenzyl)thio]-1,2,4-triazol-4-yl]amine
  • MLS000594530
  • N-(4-fluorobenzyl)-N-{3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}amine
  • SMR000115227
  • (4-Fluorobenzyl)[3-(4-fluorobenzylsulfanyl)-[1,2,4]triazol-4-yl]amine
  • A3434/0145737
  • AN-465/41988291
  • ZINC00359858

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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 multilocularis hexokinase 0.0506 1 1
Treponema pallidum hexokinase (hxk) 0.0506 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.2596 0.2521
Plasmodium falciparum hexokinase 0.0506 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.2315 0.2237
Trypanosoma brucei hexokinase, putative 0.0506 1 1
Brugia malayi Hexokinase family protein 0.0506 1 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0 0.5
Brugia malayi Hexokinase family protein 0.0318 0.5955 0.5914
Echinococcus granulosus hexokinase type 2 0.0506 1 1
Trypanosoma brucei hexokinase 0.0506 1 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.01 0.5
Trypanosoma cruzi hexokinase, putative 0.0506 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.01 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.2596 0.2521
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.01 0.5
Onchocerca volvulus 0.0506 1 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.01 0.5
Loa Loa (eye worm) hexokinase 0.0506 1 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.2315 0.2237
Loa Loa (eye worm) hexokinase 0.0157 0.2503 0.2427
Entamoeba histolytica hexokinase 2 0.0506 1 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0 0.5
Onchocerca volvulus 0.0318 0.5955 0.4736
Trypanosoma brucei hexokinase 0.0506 1 1
Plasmodium vivax hexokinase, putative 0.0506 1 0.5
Leishmania major hexokinase, putative 0.0506 1 1
Echinococcus granulosus hexokinase 0.0506 1 1
Echinococcus granulosus hexokinase 0.0506 1 1
Echinococcus multilocularis hexokinase type 2 0.0506 1 1
Onchocerca volvulus 0.0506 1 1
Trypanosoma cruzi hexokinase, putative 0.0506 1 1
Onchocerca volvulus Hexokinase homolog 0.0318 0.5955 0.4736
Brugia malayi hexokinase type II 0.0161 0.2596 0.2521
Brugia malayi hypothetical protein 0.0148 0.2315 0.2237
Toxoplasma gondii hexokinase 0.0506 1 1
Loa Loa (eye worm) hexokinase type II 0.0506 1 1
Echinococcus multilocularis hexokinase 0.0506 1 1
Schistosoma mansoni hexokinase 0.0506 1 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.01 0.5
Loa Loa (eye worm) hexokinase 0.0318 0.5955 0.5914
Loa Loa (eye worm) hexokinase 0.0506 1 1
Echinococcus multilocularis hexokinase 0.0506 1 1
Echinococcus granulosus hexokinase 0.0506 1 1
Brugia malayi Hexokinase family protein 0.0157 0.2503 0.2427
Loa Loa (eye worm) hypothetical protein 0.0345 0.6549 0.6514
Leishmania major hexokinase, putative 0.0506 1 1
Onchocerca volvulus 0.0506 1 1
Entamoeba histolytica hexokinase 1 0.0506 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 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) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.1093 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 (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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