Detailed information for compound 1448300

Basic information

Technical information
  • TDR Targets ID: 1448300
  • Name: N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2 -(methylsulfonyl-phenylamino)acetamide
  • MW: 392.535 | Formula: C19H24N2O3S2
  • H donors: 1 H acceptors: 3 LogP: 2.92 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(S(=O)(=O)C)c1ccccc1)NCCSCc1ccc(cc1)C
  • InChi: 1S/C19H24N2O3S2/c1-16-8-10-17(11-9-16)15-25-13-12-20-19(22)14-21(26(2,23)24)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3,(H,20,22)
  • InChiKey: YGFTXFSJLDDVAL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(methylsulfonyl-phenyl-amino)acetamide
  • N-[2-[(4-methylphenyl)methylthio]ethyl]-2-(methylsulfonyl-phenylamino)acetamide
  • 2-(mesyl-phenyl-amino)-N-[2-[(4-methylbenzyl)thio]ethyl]acetamide
  • N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(methylsulfonyl-phenyl-amino)ethanamide
  • N~1~-{2-[(4-methylbenzyl)thio]ethyl}-N~2~-(methylsulfonyl)-N~2~-phenylglycinamide
  • SMR000298450
  • ZINC02985197
  • MLS000676571

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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 multilocularis GPCR, family 2 0.0019 0.2139 0.372
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2139 0.1704
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2139 0.372
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.2139 0.1681
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0634 0.0531
Loa Loa (eye worm) hypothetical protein 0.0041 0.5326 0.615
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Echinococcus granulosus GPCR family 2 0.0019 0.2139 0.372
Loa Loa (eye worm) hypothetical protein 0.006 0.8073 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Onchocerca volvulus 0.0035 0.4393 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2139 0.1704
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8073 1
Schistosoma mansoni hypothetical protein 0.0019 0.2139 0.2052
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2139 0.372
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.4619
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2139 0.1681
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8073 1
Echinococcus multilocularis cpg binding protein 0.0037 0.4678 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8073 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Trichomonas vaginalis helicase, putative 0.0008 0.0525 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0939 0.0754
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.4393 0.4856
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Echinococcus granulosus cpg binding protein 0.0037 0.4678 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2139 0.372
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4393 0.4842
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Schistosoma mansoni hypothetical protein 0.0041 0.5326 0.5275
Schistosoma mansoni hypothetical protein 0.0019 0.2139 0.2052
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0525 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0525 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8867 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5326 0.616
Schistosoma mansoni hypothetical protein 0.0019 0.2139 0.2052
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Schistosoma mansoni hypothetical protein 0.0019 0.2139 0.2052
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0525 1
Schistosoma mansoni cpg binding protein 0.0035 0.4393 0.4331
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2139 0.372
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0939 0.0754
Schistosoma mansoni cpg binding protein 0.0037 0.4678 0.4619

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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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