Detailed information for compound 863639

Basic information

Technical information
  • TDR Targets ID: 863639
  • Name: 1-[(4-ethyl-5-methylthiophen-3-yl)methyl]-4-( 4-fluorophenyl)piperazine
  • MW: 318.452 | Formula: C18H23FN2S
  • H donors: 0 H acceptors: 0 LogP: 4.33 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1c(csc1C)CN1CCN(CC1)c1ccc(cc1)F
  • InChi: 1S/C18H23FN2S/c1-3-18-14(2)22-13-15(18)12-20-8-10-21(11-9-20)17-6-4-16(19)5-7-17/h4-7,13H,3,8-12H2,1-2H3
  • InChiKey: MEGZOGVQYGEFBX-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[(4-ethyl-5-methyl-3-thienyl)methyl]-4-(4-fluorophenyl)piperazine
  • 1-[(4-ethyl-5-methyl-thiophen-3-yl)methyl]-4-(4-fluorophenyl)piperazine
  • E534-0253
  • NCGC00122535-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus 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
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus hexokinase 0.0571 1 0.5
Echinococcus multilocularis hexokinase 0.0571 1 0.5
Loa Loa (eye worm) hexokinase 0.0571 1 1
Onchocerca volvulus 0.0359 0.5984 0.2539
Entamoeba histolytica hexokinase 1 0.0571 1 0.5
Onchocerca volvulus 0.0571 1 1
Trypanosoma cruzi hexokinase, putative 0.0571 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.265 0.265
Loa Loa (eye worm) hypothetical protein 0.039 0.6574 0.6574
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.3963 0.3963
Brugia malayi Hexokinase family protein 0.0359 0.5984 0.5984
Loa Loa (eye worm) hypothetical protein 0.006 0.0359 0.0359
Echinococcus multilocularis hexokinase 0.0571 1 0.5
Plasmodium vivax hexokinase, putative 0.0571 1 0.5
Loa Loa (eye worm) hexokinase 0.0177 0.2558 0.2558
Trypanosoma brucei hexokinase, putative 0.0571 1 0.5
Plasmodium falciparum hexokinase 0.0571 1 0.5
Loa Loa (eye worm) hexokinase type II 0.0571 1 1
Brugia malayi Hexokinase family protein 0.0177 0.2558 0.2558
Onchocerca volvulus 0.0571 1 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.4618 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0359 0.0359
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0359 0.0359
Echinococcus granulosus hexokinase 0.0571 1 0.5
Echinococcus multilocularis hexokinase type 2 0.0571 1 0.5
Onchocerca volvulus 0.0571 1 1
Schistosoma mansoni hexokinase 0.0571 1 1
Toxoplasma gondii hexokinase 0.0571 1 0.5
Trypanosoma brucei hexokinase 0.0571 1 0.5
Leishmania major hexokinase, putative 0.0571 1 0.5
Echinococcus granulosus hexokinase 0.0571 1 0.5
Onchocerca volvulus Hexokinase homolog 0.0359 0.5984 0.2539
Loa Loa (eye worm) hypothetical protein 0.0182 0.265 0.265
Entamoeba histolytica hexokinase 2 0.0571 1 0.5
Brugia malayi hexokinase type II 0.0182 0.265 0.265
Trypanosoma brucei hexokinase 0.0571 1 0.5
Loa Loa (eye worm) hexokinase 0.0571 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.3963 0.3963
Treponema pallidum hexokinase (hxk) 0.0571 1 0.5
Echinococcus multilocularis hexokinase 0.0571 1 0.5
Trypanosoma cruzi hexokinase, putative 0.0571 1 0.5
Leishmania major hexokinase, putative 0.0571 1 0.5
Echinococcus granulosus hexokinase type 2 0.0571 1 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0359 0.0359
Loa Loa (eye worm) hexokinase 0.0359 0.5984 0.5984
Brugia malayi Hexokinase family protein 0.0571 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 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) 6.3096 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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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