Detailed information for compound 1388912

Basic information

Technical information
  • TDR Targets ID: 1388912
  • Name: N-[(2-methoxyphenyl)methyl]-2-[methyl-[(4-met hylsulfanylphenyl)methyl]amino]acetamide
  • MW: 344.471 | Formula: C19H24N2O2S
  • H donors: 1 H acceptors: 1 LogP: 3.08 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CNC(=O)CN(Cc1ccc(cc1)SC)C
  • InChi: 1S/C19H24N2O2S/c1-21(13-15-8-10-17(24-3)11-9-15)14-19(22)20-12-16-6-4-5-7-18(16)23-2/h4-11H,12-14H2,1-3H3,(H,20,22)
  • InChiKey: DKJCDZLSNIOTLE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(2-methoxyphenyl)methyl]-2-[methyl-[[4-(methylthio)phenyl]methyl]amino]acetamide
  • N-(2-methoxybenzyl)-2-[methyl-[4-(methylthio)benzyl]amino]acetamide
  • N-[(2-methoxyphenyl)methyl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]ethanamide
  • T5360824

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0273 0.1747 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0676 0.5455 1
Plasmodium falciparum DNA topoisomerase 2 0.0273 0.1747 0.1747
Trypanosoma brucei DNA topoisomerase II beta, putative 0.019 0.0977 0.1791
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0273 0.1747 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.019 0.0977 0.1791
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.019 0.0977 0.1791
Trypanosoma brucei DNA topoisomerase ii 0.0676 0.5455 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0273 0.1747 0.3202
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0273 0.1747 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0273 0.1747 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.019 0.0977 0.1791
Chlamydia trachomatis DNA gyrase subunit B 0.0767 0.6292 0.6292
Brugia malayi Probable DNA topoisomerase II 0.0273 0.1747 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0273 0.1747 1
Giardia lamblia DNA topoisomerase II 0.0237 0.1409 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0676 0.5455 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0273 0.1747 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0403 0.2938 1
Plasmodium falciparum DNA gyrase subunit B 0.1169 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0676 0.5455 1
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.1169 1 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.1169 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.0977 0.5592
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0273 0.1747 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.1169 1 0.5
Schistosoma mansoni DNA topoisomerase II 0.0273 0.1747 1
Plasmodium vivax DNA topoisomerase II, putative 0.0273 0.1747 0.1747
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0273 0.1747 1
Plasmodium vivax DNA gyrase subunit B, putative 0.1169 1 1
Leishmania major DNA topoisomerase ii 0.019 0.0977 0.1791
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0273 0.1747 1
Leishmania major mitochondrial DNA topoisomerase II 0.0676 0.5455 1
Loa Loa (eye worm) TOPoisomerase family member 0.0273 0.1747 1
Mycobacterium ulcerans DNA gyrase subunit B 0.1169 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.0977 0.5592

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 63.0957 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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