Detailed information for compound 445960

Basic information

Technical information
  • TDR Targets ID: 445960
  • Name: 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydro xy-6-[[4-(trifluoromethyl)phenyl]methoxy]phen oxy]acetic acid
  • MW: 554.359 | Formula: C24H15F9O5
  • H donors: 2 H acceptors: 3 LogP: 6.88 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)COc1c(OCc2ccc(cc2)C(F)(F)F)cc(cc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
  • InChi: 1S/C24H15F9O5/c25-22(26,27)15-3-1-12(2-4-15)10-37-19-8-14(7-18(34)21(19)38-11-20(35)36)13-5-16(23(28,29)30)9-17(6-13)24(31,32)33/h1-9,34H,10-11H2,(H,35,36)
  • InChiKey: QHFIVRUGDPOWOS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]ethanoic acid
  • 2-[4-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-6-[4-(trifluoromethyl)benzyl]oxy-phenoxy]acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, non-receptor type 1 Starlite/ChEMBL References
Saccharomyces cerevisiae Ptp1p Starlite/ChEMBL References
Homo sapiens protein tyrosine phosphatase, non-receptor type 2 Starlite/ChEMBL References
Homo sapiens protein tyrosine phosphatase, non-receptor type 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) Get druggable targets OG5_130331 All targets in OG5_130331
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_130331 All targets in OG5_130331
Schistosoma japonicum Tyrosine-protein phosphatase 99A precursor, putative Get druggable targets OG5_130306 All targets in OG5_130306
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum ko:K07293 protein tyrosine phosphatase, non-receptor type 11, putative Get druggable targets OG5_130331 All targets in OG5_130331
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta Get druggable targets OG5_130306 All targets in OG5_130306
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta Get druggable targets OG5_130306 All targets in OG5_130306
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Schistosoma japonicum IPR000242,Tyrosine specific protein phosphatase,domain-containing Get druggable targets OG5_130331 All targets in OG5_130331
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_130306 All targets in OG5_130306
Schistosoma mansoni receptor protein tyrosine phosphatase Get druggable targets OG5_130306 All targets in OG5_130306
Schistosoma japonicum expressed protein Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_130331 All targets in OG5_130331
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_130331 All targets in OG5_130331
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni protein tyrosine phosphatase protein tyrosine phosphatase, non-receptor type 2 410 aa 335 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.075 1 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.075 1 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0313 0.0091 0.0091
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0352 0.0976 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.075 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0352 0.0976 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0452 0.3247 0.3247
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0352 0.0976 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.075 1 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0313 0.0091 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.075 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.075 1 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0452 0.3247 0.3247
Loa Loa (eye worm) hypothetical protein 0.075 1 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0452 0.3247 0.3247
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0452 0.3247 0.3247
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0313 0.0091 0.0091
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.075 1 0.5
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0313 0.0091 0.0091
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0452 0.3247 0.3247
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0352 0.0976 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.075 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Antihyperglycemic activity in high fat diet induced C57BL/6JCr Slc mouse assessed as reduction in blood glucose level relative to control ChEMBL. 17728130
Activity (functional) 0 Antihyperglycemic activity in high fat diet induced C57BL/6JCr Slc mouse assessed as reduction in blood glucose level relative to control ChEMBL. 17728130
IC50 (binding) = 2 uM Inhibition of PTP1B after 10 mins ChEMBL. 17728130
IC50 (binding) = 2 uM Inhibition of PTP1B after 10 mins ChEMBL. 17728130
IC50 (binding) = 4 uM Inhibition of SHP-1 catalytic domain after 10 mins ChEMBL. 17728130
IC50 (binding) = 4 uM Inhibition of SHP-1 catalytic domain after 10 mins ChEMBL. 17728130
IC50 (binding) = 6 uM Inhibition of YOP after 10 mins ChEMBL. 17728130
IC50 (binding) = 9 uM Inhibition of yeast PTP1 after 10 mins ChEMBL. 17728130
IC50 (binding) = 9 uM Inhibition of yeast PTP1 after 10 mins ChEMBL. 17728130
IC50 (binding) = 22 uM Inhibition of TC-PTP after 10 mins ChEMBL. 17728130
IC50 (binding) = 22 uM Inhibition of TC-PTP after 10 mins ChEMBL. 17728130
IC50 (binding) = 116 uM Inhibition of LAR-D1 after 10 mins ChEMBL. 17728130
Ki (binding) = 1.1 uM Inhibition of PTP1B after 10 mins ChEMBL. 17728130
Ki (binding) = 1.1 uM Inhibition of PTP1B after 10 mins ChEMBL. 17728130
Ki (binding) = 8.2 uM Inhibition of TC-PTP after 10 mins ChEMBL. 17728130
Ki (binding) = 8.2 uM Inhibition of TC-PTP after 10 mins ChEMBL. 17728130
Selectivity ratio (binding) = 7 Selectivity for PTP1B over TC-PTP ChEMBL. 17728130

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

1 literature reference was collected for this gene.

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