Detailed information for compound 332220

Basic information

Technical information
  • TDR Targets ID: 332220
  • Name: 2-tert-butyl-5-[3-[2-chloro-4-(2,2,2-trifluor oethyl)phenoxy]propoxy]-3H-1-benzofuran-2-car boxylic acid
  • MW: 486.908 | Formula: C24H26ClF3O5
  • H donors: 1 H acceptors: 2 LogP: 7.1 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(ccc1OCCCOc1ccc2c(c1)CC(O2)(C(=O)O)C(C)(C)C)CC(F)(F)F
  • InChi: 1S/C24H26ClF3O5/c1-22(2,3)23(21(29)30)14-16-12-17(6-8-19(16)33-23)31-9-4-10-32-20-7-5-15(11-18(20)25)13-24(26,27)28/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,29,30)
  • InChiKey: QKQFLHYSVRUCLQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-tert-butyl-5-[3-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]propoxy]-3H-benzofuran-2-carboxylic acid
  • 2-tert-butyl-5-[3-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]propoxy]coumaran-2-carboxylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Canis lupus familiaris Peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni nuclear hormone receptor superfamily protein-related Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative Get druggable targets OG5_137778 All targets in OG5_137778
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi nuclear hormone receptor Peroxisome proliferator-activated receptor alpha   468 aa 381 aa 30.4 %
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Onchocerca volvulus Peroxisome proliferator-activated receptor alpha   468 aa 409 aa 23.7 %
Schistosoma mansoni retinoic acid receptor RXR Peroxisome proliferator-activated receptor alpha   468 aa 423 aa 26.9 %
Echinococcus granulosus ecdysone induced protein 78C Peroxisome proliferator-activated receptor alpha   468 aa 399 aa 30.6 %
Loa Loa (eye worm) hypothetical protein Peroxisome proliferator-activated receptor alpha   468 aa 375 aa 28.3 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor alpha 468 aa 397 aa 25.4 %
Echinococcus multilocularis ecdysone induced protein 78C Peroxisome proliferator-activated receptor alpha   468 aa 397 aa 30.2 %
Loa Loa (eye worm) hypothetical protein Peroxisome proliferator-activated receptor alpha   468 aa 389 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.069 0.7942 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.1391 0.1751
Echinococcus granulosus metabotropic glutamate receptor 5 0.0164 0.1391 0.0907
Loa Loa (eye worm) glutamate receptor 0.0133 0.1007 0.1268
Loa Loa (eye worm) hypothetical protein 0.0258 0.2561 0.3224
Loa Loa (eye worm) hypothetical protein 0.0282 0.2858 0.3598
Echinococcus granulosus small conductance calcium activated potassium 0.069 0.7942 1
Loa Loa (eye worm) carboxylesterase 0.0282 0.2858 0.3598
Loa Loa (eye worm) hypothetical protein 0.0282 0.2858 0.3598
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0164 0.1391 0.0907
Brugia malayi Metabotropic glutamate receptor precursor. 0.0133 0.1007 0.3151
Brugia malayi Carboxylesterase family protein 0.0282 0.2858 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0282 0.2858 0.2744
Echinococcus multilocularis small conductance calcium activated potassium 0.069 0.7942 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0152 0.1235 0.1096
Loa Loa (eye worm) hypothetical protein 0.0287 0.2928 0.3687
Echinococcus granulosus carboxylesterase 5A 0.0282 0.2858 0.2942
Brugia malayi Carboxylesterase family protein 0.0282 0.2858 1
Loa Loa (eye worm) hypothetical protein 0.0117 0.0799 0.1006
Echinococcus multilocularis acetylcholinesterase 0.0282 0.2858 0.2942
Echinococcus multilocularis acetylcholinesterase 0.0282 0.2858 0.2942
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0121 0.0851 0.2573
Echinococcus granulosus acetylcholinesterase 0.0282 0.2858 0.2942
Loa Loa (eye worm) acetylcholinesterase 1 0.0282 0.2858 0.3598
Schistosoma mansoni metabotropic glutamate receptor 0.0112 0.0738 0.0591
Echinococcus multilocularis carboxylesterase 5A 0.0282 0.2858 0.2942
Schistosoma mansoni hypothetical protein 0.069 0.7942 0.791
Echinococcus granulosus acetylcholinesterase 0.0282 0.2858 0.2942
Schistosoma mansoni calcium-activated potassium channel 0.069 0.7942 0.791
Schistosoma mansoni calcium-activated potassium channel 0.0545 0.6142 0.6081

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.002 uM Effective concentration against canine PPAR-alpha in Gal4 transactivation assay ChEMBL. 16107159
EC50 (functional) = 0.002 uM Effective concentration against human PPAR-alpha in Gal4 transactivation assay ChEMBL. 16107159
EC50 (functional) = 0.002 uM Effective concentration against canine PPAR-alpha in Gal4 transactivation assay ChEMBL. 16107159
EC50 (functional) = 0.002 uM Effective concentration against human PPAR-alpha in Gal4 transactivation assay ChEMBL. 16107159
EC50 (functional) = 0.034 uM Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay ChEMBL. 16107159
EC50 (functional) = 0.034 uM Effective concentration against hamster PPAR-alpha in Gal4 transactivation assay ChEMBL. 16107159
EC50 (functional) > 3 uM Effective concentration of the compound required to produce 50% of maximal reporter activity in cell based transactivation assay using human PPAR-gamma-GAL4 chimeric receptor; 6% response at 3 uM ccompound concentration ChEMBL. 16107159
EC50 (functional) > 3 uM Effective concentration of the compound required to produce 50% of maximal reporter activity in cell based transactivation assay using human PPAR-gamma-GAL4 chimeric receptor; 6% response at 3 uM ccompound concentration ChEMBL. 16107159
IC50 (binding) = 0.007 uM In vitro binding affinity for PPAR-alpha ChEMBL. 16107159
IC50 (binding) > 15 uM In vitro binding affinity for PPAR-gamma ChEMBL. 16107159
IC50 (binding) > 15 uM In vitro binding affinity for PPAR-gamma ChEMBL. 16107159
IC50 (binding) > 50 uM In vitro binding affinity for PPAR-delta ChEMBL. 16107159
IC50 (binding) > 50 uM In vitro binding affinity for PPAR-delta ChEMBL. 16107159

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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