Detailed information for compound 208135

Basic information

Technical information
  • TDR Targets ID: 208135
  • Name: 4-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]me thylcarbamoyl]phenyl]butanoic acid
  • MW: 395.372 | Formula: C20H20F3NO4
  • H donors: 2 H acceptors: 3 LogP: 3.66 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C(=O)NCc1ccc(cc1)C(F)(F)F)CCCC(=O)O
  • InChi: 1S/C20H20F3NO4/c1-28-17-10-7-13(3-2-4-18(25)26)11-16(17)19(27)24-12-14-5-8-15(9-6-14)20(21,22)23/h5-11H,2-4,12H2,1H3,(H,24,27)(H,25,26)
  • InChiKey: GDVKJUMHVJMEDN-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-[4-methoxy-3-[oxo-[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]butanoic acid
  • 4-[4-methoxy-3-[[4-(trifluoromethyl)benzyl]carbamoyl]phenyl]butyric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative Get druggable targets OG5_137778 All targets in OG5_137778
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor alpha 468 aa 397 aa 25.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis glutamate receptor 2 0.0363 0.1046 0.1046
Echinococcus multilocularis glutamate receptor NMDA 0.0664 0.4658 0.4658
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0427 0.1811 0.2008
Echinococcus granulosus glutamate receptor NMDA 0.0664 0.4658 0.4034
Echinococcus multilocularis nmda type glutamate receptor 0.1108 1 1
Loa Loa (eye worm) glutamate receptor 1 0.0276 0 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0276 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0363 0.1046 0.1046
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0394 0.1414 0.1414
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0444 0.2024 0.2024
Schistosoma mansoni glutamate receptor NMDA 0.0394 0.1414 0.1568
Schistosoma mansoni glutamate receptor NMDA 0.1027 0.9022 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0363 0.1046 0.1046
Echinococcus granulosus glutamate NMDA receptor subunit 0.0394 0.1414 0.0412
Brugia malayi Glutamate receptor 2 precursor 0.0276 0 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0751 0.5704 0.5704
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0363 0.1046 0.1046
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0363 0.1046 0.1046
Brugia malayi Glutamate receptor 1 precursor 0.0276 0 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0751 0.5704 0.5202

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.2 uM In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells ChEMBL. 12904063
EC50 (binding) = 2.2 uM Transactivation of human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells ChEMBL. 11738577
EC50 (functional) = 2.2 uM In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells ChEMBL. 12904063
EC50 (binding) = 2.2 uM Transactivation of human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells ChEMBL. 11738577
EC50 (functional) = 3 uM Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor gamma expressed in KRP-297 cells ChEMBL. 12904063
EC50 (binding) = 3 uM Concentration of compound that affords half-maximum transactivation of human Peroxisome proliferator activated receptor gamma in CHO-K1 cells was determined in vitro ChEMBL. 11738577
EC50 (functional) = 3 uM Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor gamma expressed in KRP-297 cells ChEMBL. 12904063
EC50 (binding) = 3 uM Concentration of compound that affords half-maximum transactivation of human Peroxisome proliferator activated receptor gamma in CHO-K1 cells was determined in vitro ChEMBL. 11738577
IA (functional) Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells ChEMBL. 12904063
IA (functional) 0 Agonist activity on Gal4 chimeric human Peroxisome proliferator activated receptor delta expressed in CHO-K1 cells ChEMBL. 12904063

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

2 literature references were collected for this gene.

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