Detailed information for compound 1265356

Basic information

Technical information
  • TDR Targets ID: 1265356
  • Name: N-(2-ethoxyphenyl)-2-(methylsulfonyl-(phenylm ethyl)amino)acetamide
  • MW: 362.443 | Formula: C18H22N2O4S
  • H donors: 1 H acceptors: 3 LogP: 2.25 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccccc1NC(=O)CN(S(=O)(=O)C)Cc1ccccc1
  • InChi: 1S/C18H22N2O4S/c1-3-24-17-12-8-7-11-16(17)19-18(21)14-20(25(2,22)23)13-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3,(H,19,21)
  • InChiKey: BSQQGOPETAIRLH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(benzyl-mesyl-amino)-N-(2-ethoxyphenyl)acetamide
  • N-(2-ethoxyphenyl)-2-(methylsulfonyl-(phenylmethyl)amino)ethanamide
  • AN-698/41690457
  • STK152600
  • MLS000062435
  • N~2~-benzyl-N~1~-(2-ethoxyphenyl)-N~2~-(methylsulfonyl)glycinamide
  • SMR000073148
  • ZINC00686566

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
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
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1599 0.3217 1
Leishmania major hypothetical protein, conserved 0.1621 0.3268 1
Entamoeba histolytica hypothetical protein 0.1285 0.2449 0.7485
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.4382 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.047 0.0464 0.0805
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.1056 0.1893 0.1756
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.2957 0.6525 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.1599 0.3217 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1599 0.3217 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.1357 0.2627 0.8167
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.2957 0.6525 0.6467
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0574 0.0717 0.1805
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0802 0.1273 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0574 0.0717 0.2228
Loa Loa (eye worm) phosphatidylinositol 3 0.0348 0.0166 0.0288
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1599 0.3217 1
Loa Loa (eye worm) phosphatidylinositol 3 0.2642 0.5758 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1285 0.2449 0.7485
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0574 0.0717 0.1805
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0574 0.0717 0.1805
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1056 0.1893 0.5885
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0348 0.0166 0.0516
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0574 0.0717 0.1805
Loa Loa (eye worm) hypothetical protein 0.0543 0.0642 0.1115
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0419 0.0338 0.1558
Loa Loa (eye worm) hypothetical protein 0.1056 0.1893 0.3288
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0574 0.0717 0.1805
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0574 0.0717 0.1805
Toxoplasma gondii target of rapamycin (TOR), putative 0.0348 0.0166 0.5
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0574 0.0717 0.0866
Trypanosoma cruzi hypothetical protein, conserved 0.1517 0.3015 0.934
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0742 0.1126 0.3146
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0574 0.0717 1
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.1496 0.2964 0.9171
Loa Loa (eye worm) phosphatidylinositol 3 0.0348 0.0166 0.0288
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.1599 0.3217 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.1599 0.3217 1
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.2957 0.6525 0.6467
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.047 0.0464 0.0976
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1599 0.3217 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.1117 0.204 0.6144
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.1117 0.204 0.6144
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.1056 0.1893 0.1756
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0348 0.0166 0.0516

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0588 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) 5.8048 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 14.7157 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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