Detailed information for compound 1175866

Basic information

Technical information
  • TDR Targets ID: 1175866
  • Name: N-[(3S)-2-oxooxolan-3-yl]-2-[4-(trifluorometh oxy)phenoxy]acetamide
  • MW: 319.233 | Formula: C13H12F3NO5
  • H donors: 1 H acceptors: 2 LogP: 2.51 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@H]1CCOC1=O)COc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C13H12F3NO5/c14-13(15,16)22-9-3-1-8(2-4-9)21-7-11(18)17-10-5-6-20-12(10)19/h1-4,10H,5-7H2,(H,17,18)/t10-/m0/s1
  • InChiKey: GWRNQKNQAZICDP-JTQLQIEISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(3S)-2-oxotetrahydrofuran-3-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
  • N-[(3S)-2-oxo-3-tetrahydrofuranyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
  • N-[(3S)-2-ketotetrahydrofuran-3-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
  • N-[(3S)-2-oxooxolan-3-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Agrobacterium tumefaciens Transcriptional activator protein traR Starlite/ChEMBL References
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Transcriptional activator protein lasR Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0477 1
Mycobacterium leprae PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN 0.0159 0.4018 1
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0159 0.4018 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0159 0.4018 1
Brugia malayi Inositol-1 0.0043 0.0477 0.1524
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.0477 1
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.0477 0.029
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0477 1
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0159 0.4018 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0477 1
Loa Loa (eye worm) inositol-1 0.0043 0.0477 0.029
Schistosoma mansoni hypothetical protein 0.0195 0.5135 0.504
Mycobacterium ulcerans hypothetical protein 0.0159 0.4018 1
Schistosoma mansoni hypothetical protein 0.0355 1 1
Schistosoma mansoni inositol monophosphatase 0.0043 0.0477 0.029
Mycobacterium ulcerans two component transcriptional regulator 0.0159 0.4018 1
Schistosoma mansoni hypothetical protein 0.0195 0.5135 0.504
Echinococcus multilocularis geminin 0.0195 0.5135 0.504
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0477 1
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.0159 0.4018 1
Schistosoma mansoni inositol monophosphatase 0.0043 0.0477 0.029
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0159 0.4018 1
Plasmodium falciparum importin beta, putative 0.0033 0.0192 0.5
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0355 1 1
Plasmodium vivax importin-beta 2, putative 0.0033 0.0192 0.5
Echinococcus multilocularis snurportin 1 0.0355 1 1
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0159 0.4018 1
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0159 0.4018 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0043 0.0477 0.5
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.0477 0.029
Echinococcus granulosus geminin 0.0195 0.5135 0.504
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0159 0.4018 1
Mycobacterium ulcerans putative regulatory protein 0.0159 0.4018 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0043 0.0477 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.0477 1
Brugia malayi RNA, U transporter 1 0.0095 0.2061 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.0477 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0043 0.0477 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Agonist activity at Vibrio fischeri ES114 LuxR receptor by luciferase reporter gene assay ChEMBL. 18760602
EC50 (functional) Agonist activity at Agrobacterium tumefaciens WCF47 TraR receptor by beta-galctosidase reporter gene assay ChEMBL. 18760602
IC50 (functional) Antagonist activity at Vibrio fischeri luxR receptor in presence of 5 uM 3-oxo-C6-HSL ChEMBL. 20669927
IC50 (functional) Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay ChEMBL. 18760602
IC50 (functional) = 0.46 uM Antagonist activity at Agrobacterium tumefaciens WCF47 TraR receptor assessed as inhibition of OOHL-induced response by beta-galctosidase reporter gene assay ChEMBL. 18760602
IC50 (functional) = 0.46 uM Antagonist activity at Agrobacterium tumefaciens TraR receptor in presence of 100 nM 3-oxo-C8-HSL ChEMBL. 20669927
IC50 (functional) = 4.67 uM Antagonist activity at Pseudomonas aeruginosa LasR receptor expressed in Escherichia coli in presence of 7.5 nM natural auto-inducer 3-oxo-C12-HSL ChEMBL. 20669927

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.