Detailed information for compound 1433077

Basic information

Technical information
  • TDR Targets ID: 1433077
  • Name: methyl 2-[4-[2-oxo-2-[[4-(trifluoromethoxy)ph enyl]amino]ethoxy]phenyl]acetate
  • MW: 383.319 | Formula: C18H16F3NO5
  • H donors: 1 H acceptors: 2 LogP: 3.77 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)Cc1ccc(cc1)OCC(=O)Nc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C18H16F3NO5/c1-25-17(24)10-12-2-6-14(7-3-12)26-11-16(23)22-13-4-8-15(9-5-13)27-18(19,20)21/h2-9H,10-11H2,1H3,(H,22,23)
  • InChiKey: KPEDYERRFBTSMM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]amino]ethoxy]phenyl]acetic acid methyl ester
  • 2-[4-[2-keto-2-[[4-(trifluoromethoxy)phenyl]amino]ethoxy]phenyl]acetic acid methyl ester
  • methyl 2-[4-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]amino]ethoxy]phenyl]ethanoate
  • T5214483
  • MLS000389499
  • SMR000255772
  • ZINC03305971

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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) hypothetical protein 0.0408 1 1
Plasmodium falciparum esterase, putative 0.0279 0.641 1
Schistosoma mansoni amidase 0.0408 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0279 0.641 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0279 0.641 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0279 0.641 1
Plasmodium falciparum lysophospholipase, putative 0.0279 0.641 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.6587 0.6587
Leishmania major monoglyceride lipase, putative 0.0279 0.641 1
Mycobacterium ulcerans lysophospholipase 0.0279 0.641 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0279 0.641 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0279 0.641 1
Plasmodium falciparum lysophospholipase, putative 0.0279 0.641 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0049 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0279 0.641 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0408 1 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0049 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.637 0.9938
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0279 0.641 0.5
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0049 0 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0408 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0279 0.641 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0279 0.641 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0252 0.0252
Schistosoma mansoni survival motor neuron protein 0.0058 0.0252 0.0252
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0279 0.641 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0279 0.641 1
Brugia malayi hypothetical protein 0.0286 0.6587 0.6587
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.6587 0.6587
Plasmodium vivax PST-A protein 0.0279 0.641 1
Trichomonas vaginalis conserved hypothetical protein 0.0279 0.641 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0408 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0279 0.641 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0408 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0408 1 1
Mycobacterium ulcerans hypothetical protein 0.0279 0.641 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.6587 0.6587
Onchocerca volvulus 0.0058 0.0252 0.5
Plasmodium falciparum lysophospholipase, putative 0.0279 0.641 1
Trypanosoma brucei monoglyceride lipase, putative 0.0279 0.641 1
Schistosoma mansoni hypothetical protein 0.0058 0.0252 0.0252
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0279 0.641 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) 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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