Detailed information for compound 1371630

Basic information

Technical information
  • TDR Targets ID: 1371630
  • Name: [2-[[4-(difluoromethylsulfanyl)phenyl]amino]- 2-oxoethyl]-triethylazanium chloride
  • MW: 352.871 | Formula: C15H23ClF2N2OS
  • H donors: 1 H acceptors: 1 LogP: 4.55 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[N+](CC(=O)Nc1ccc(cc1)SC(F)F)(CC)CC.[Cl-]
  • InChi: 1S/C15H22F2N2OS.ClH/c1-4-19(5-2,6-3)11-14(20)18-12-7-9-13(10-8-12)21-15(16)17;/h7-10,15H,4-6,11H2,1-3H3;1H
  • InChiKey: ORTYTEZWVXDQJC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[[4-(difluoromethylsulfanyl)phenyl]amino]-2-oxo-ethyl]-triethyl-ammonium chloride
  • [2-[[4-(difluoromethylthio)phenyl]amino]-2-oxoethyl]-triethylammonium chloride
  • [2-[[4-(difluoromethylthio)phenyl]amino]-2-keto-ethyl]-triethyl-ammonium chloride
  • [2-[[4-(difluoromethylsulfanyl)phenyl]amino]-2-oxo-ethyl]-triethyl-azanium chloride
  • T0516-9022
  • MLS000516314
  • SMR000372911

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
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
Brugia malayi hypothetical protein 0.0025 0.0208 0.0208
Loa Loa (eye worm) hypothetical protein 0.0034 0.0403 0.0404
Echinococcus granulosus lamin dm0 0.0033 0.037 0.037
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0037 0.0037
Schistosoma mansoni hypothetical protein 0.0034 0.0403 0.0403
Loa Loa (eye worm) hypothetical protein 0.005 0.0751 0.0752
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.066 0.066
Entamoeba histolytica hypothetical protein 0.0036 0.0445 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0208 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0357 0.0358
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.066 0.066
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0403 0.0403
Entamoeba histolytica hypothetical protein 0.0036 0.0445 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0142 0.2784 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.066 0.066
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0208 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0751 0.0751
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0445 0.0445
Brugia malayi intermediate filament protein 0.0033 0.037 0.037
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0445 0.0445
Echinococcus granulosus intermediate filament protein 0.0033 0.037 0.037
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.066 0.066
Loa Loa (eye worm) hypothetical protein 0.0033 0.037 0.0371
Echinococcus multilocularis lamin dm0 0.0033 0.037 0.037
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.047 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.037 0.0371
Leishmania major hypothetical protein, conserved 0.0025 0.0208 0.5
Brugia malayi hypothetical protein 0.0036 0.0445 0.0445
Schistosoma mansoni intermediate filament proteins 0.0033 0.037 0.037
Loa Loa (eye worm) intermediate filament protein 0.0033 0.037 0.0371
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.066 0.066
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0445 0.0445
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.066 0.066
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0208 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0208 0.0208
Entamoeba histolytica hypothetical protein 0.0036 0.0445 0.5
Echinococcus multilocularis lamin 0.0033 0.037 0.037
Schistosoma mansoni protein kinase 0.047 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0751 0.0751
Entamoeba histolytica hypothetical protein 0.0036 0.0445 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.037 0.037
Schistosoma mansoni lamin 0.0033 0.037 0.037
Echinococcus multilocularis musashi 0.0033 0.037 0.037
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.066 0.066
Onchocerca volvulus 0.0033 0.037 0.5
Schistosoma mansoni lamin 0.0033 0.037 0.037
Loa Loa (eye worm) hypothetical protein 0.0469 0.9985 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0037 0.0037
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.066 0.066
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0208 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0445 0.0445
Onchocerca volvulus 0.0033 0.037 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0751 0.0752
Echinococcus granulosus lamin 0.0033 0.037 0.037
Loa Loa (eye worm) hypothetical protein 0.0141 0.2768 0.2773
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.066 0.0661
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0208 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0142 0.2784 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.047 1 1
Brugia malayi hypothetical protein 0.0016 0.0011 0.0011
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.0142 0.2784 0.2788
Schistosoma mansoni protein kinase 0.047 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 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) 100 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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