Detailed information for compound 1368195

Basic information

Technical information
  • TDR Targets ID: 1368195
  • Name: ethyl 2-[4-[ethyl-[2-(phenoxy)acetyl]amino]ph enyl]-3,3,3-trifluoro-2-hydroxypropanoate
  • MW: 425.398 | Formula: C21H22F3NO5
  • H donors: 1 H acceptors: 3 LogP: 3.88 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccc(cc1)C(C(F)(F)F)(C(=O)OCC)O)C(=O)COc1ccccc1
  • InChi: 1S/C21H22F3NO5/c1-3-25(18(26)14-30-17-8-6-5-7-9-17)16-12-10-15(11-13-16)20(28,21(22,23)24)19(27)29-4-2/h5-13,28H,3-4,14H2,1-2H3
  • InChiKey: KJRPJDDBJUKQSP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[4-[ethyl-[2-(phenoxy)acetyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxy-propanoate
  • 2-[4-[ethyl-[1-oxo-2-(phenoxy)ethyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoic acid ethyl ester
  • 2-[4-[ethyl-[2-(phenoxy)acetyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxy-propionic acid ethyl ester
  • ethyl 2-[4-[ethyl-[2-(phenoxy)ethanoyl]amino]phenyl]-3,3,3-trifluoro-2-hydroxy-propanoate
  • BAS 00674446
  • 2-{4-[Ethyl-(2-phenoxy-acetyl)-amino]-phenyl}-3,3,3-trifluoro-2-hydroxy-propioni
  • MLS000585632
  • SMR000204195

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
Echinococcus multilocularis tar DNA binding protein 0.0064 0.4235 1
Toxoplasma gondii ribonuclease HI protein 0.0022 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.4235 0.2883
Trypanosoma cruzi ribonuclease H1, putative 0.0022 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4235 0.675
Loa Loa (eye worm) TAR-binding protein 0.0064 0.4235 0.2883
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3835 0.3835
Brugia malayi RNA binding protein 0.0064 0.4235 0.4235
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3835 0.2389
Schistosoma mansoni hypothetical protein 0.0084 0.6274 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4235 0.675
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4235 0.675
Loa Loa (eye worm) transcription factor SMAD2 0.0121 1 1
Onchocerca volvulus Ribonuclease H1 homolog 0.0022 0 0.5
Leishmania major ribonuclease H1, putative 0.0022 0 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.1899 0.3027
Trypanosoma brucei RNA helicase, putative 0.0084 0.6274 1
Giardia lamblia Ribonuclease H 0.0022 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 1 1
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.0194 0.0309
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1899 0.1899
Trypanosoma cruzi ribonuclease H1, putative 0.0022 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4235 0.675
Treponema pallidum ribonuclease H (rnhA) 0.0022 0 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.0194 0.0309
Brugia malayi TAR-binding protein 0.0064 0.4235 0.4235
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3835 0.3835
Loa Loa (eye worm) hypothetical protein 0.006 0.3835 0.2389
Echinococcus granulosus tar DNA binding protein 0.0064 0.4235 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0024 0.0194 0.0309
Schistosoma mansoni tar DNA-binding protein 0.0064 0.4235 0.675
Loa Loa (eye worm) RNA binding protein 0.0064 0.4235 0.2883
Trypanosoma brucei unspecified product 0.0024 0.0194 0.0309
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.4235 0.4235
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0022 0 0.5
Trichomonas vaginalis ribonuclease H1, putative 0.0022 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0024 0.0194 0.0309

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.3753 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) = 25.1189 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
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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