Detailed information for compound 1369353

Basic information

Technical information
  • TDR Targets ID: 1369353
  • Name: ethyl 2-[[(E)-2-(benzoylamino)-3-(4-fluorophe nyl)prop-2-enoyl]amino]acetate
  • MW: 370.374 | Formula: C20H19FN2O4
  • H donors: 2 H acceptors: 3 LogP: 3.06 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CNC(=O)/C(=C\c1ccc(cc1)F)/NC(=O)c1ccccc1
  • InChi: 1S/C20H19FN2O4/c1-2-27-18(24)13-22-20(26)17(12-14-8-10-16(21)11-9-14)23-19(25)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,22,26)(H,23,25)/b17-12+
  • InChiKey: SQVSCRVGKSFVKX-SFQUDFHCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[[2-(benzoylamino)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
  • 2-[[(E)-3-(4-fluorophenyl)-1-oxo-2-[(oxo-phenylmethyl)amino]prop-2-enyl]amino]acetic acid ethyl ester
  • 2-[[3-(4-fluorophenyl)-1-oxo-2-[(oxo-phenylmethyl)amino]prop-2-enyl]amino]acetic acid ethyl ester
  • 2-[[(E)-2-(benzoylamino)-3-(4-fluorophenyl)acryloyl]amino]acetic acid ethyl ester
  • 2-[[2-(benzoylamino)-3-(4-fluorophenyl)acryloyl]amino]acetic acid ethyl ester
  • ethyl 2-[[(E)-3-(4-fluorophenyl)-2-(phenylcarbonylamino)prop-2-enoyl]amino]ethanoate
  • ethyl 2-[[3-(4-fluorophenyl)-2-(phenylcarbonylamino)prop-2-enoyl]amino]ethanoate
  • MLS000687546
  • SMR000283564
  • ZINC05007842
  • BAS 02717831
  • [2-Benzoylamino-3-(4-fluoro-phenyl)-acryloylamino]-acetic acid ethyl ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Loa Loa (eye worm) galectin 0.0118 1 1
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0118 1 1
Brugia malayi galectin 0.0118 1 1
Schistosoma mansoni galectin 0.0118 1 1
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0118 1 1
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0118 1 1
Loa Loa (eye worm) hypothetical protein 0.0118 1 1
Brugia malayi galectin 0.0118 1 1
Echinococcus granulosus Galectin carbohydrate recognition domain 0.0118 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.617 0.617
Brugia malayi Galactoside-binding lectin family protein 0.0118 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.617 0.617
Brugia malayi Galactoside-binding lectin family protein 0.0118 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.617 0.617
Loa Loa (eye worm) hypothetical protein 0.0118 1 1
Onchocerca volvulus Galectin homolog 0.0118 1 0.5
Echinococcus multilocularis Galectin, carbohydrate recognition domain 0.0118 1 1
Loa Loa (eye worm) galectin 0.0118 1 1
Loa Loa (eye worm) hypothetical protein 0.01 0.617 0.617
Brugia malayi Galactoside-binding lectin family protein 0.0118 1 1
Onchocerca volvulus Galectin homolog 0.0118 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0118 1 1

Activities

Activity type Activity value Assay description Source 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) 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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