Detailed information for compound 1490717

Basic information

Technical information
  • TDR Targets ID: 1490717
  • Name: 3-[4-(phenylmethoxy)phenyl]propanoic acid
  • MW: 256.296 | Formula: C16H16O3
  • H donors: 1 H acceptors: 2 LogP: 3.14 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCc1ccc(cc1)OCc1ccccc1
  • InChi: 1S/C16H16O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2,(H,17,18)
  • InChiKey: QTSAUVQZNADEKS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[4-(benzyloxy)phenyl]propionic acid
  • ST5441885
  • Maybridge3_003480
  • IDI1_014867
  • SR-01000634935-1
  • Oprea1_164561
  • 3-[4-(Benzyloxy)phenyl]propanoic acid
  • Benzenepropionic acid, 4-benzyloxy-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens free fatty acid receptor 1 Starlite/ChEMBL References
Homo sapiens free fatty acid receptor 4 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
Mycobacterium ulcerans thymidylate synthase 0.0083 0.5 0.5
Echinococcus granulosus thymidylate synthase 0.0083 0.5 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0083 0.5 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0083 0.5 0.5
Echinococcus multilocularis thymidylate synthase 0.0083 0.5 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0083 0.5 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0083 0.5 0.5
Onchocerca volvulus 0.0083 0.5 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0083 0.5 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0083 0.5 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0083 0.5 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0083 0.5 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0083 0.5 0.5
Loa Loa (eye worm) thymidylate synthase 0.0083 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at human GPR43 in HEK293 cells ChEMBL. 24900217
Activity (functional) Agonist activity at human GPR41 in HEK293 cells ChEMBL. 24900217
Activity (binding) = 7 % Transactivation of human PPARgamma ligand binding domain transfected in mouse embryo fibroblasts at 100 uM after 18 hrs analyzed by photinus and renilla luciferase activity by luminometry relative to 1 uM rosiglitazone ChEMBL. 24900217
Activity (functional) = 123 % Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay relative to linoleic acid ChEMBL. 24900217
EC50 (functional) = 4.93 Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay ChEMBL. 22519963
EC50 (functional) = 6.08 Agonist activity at human FFA1 transfected in 1321N1 cells under serum-free condition after 1 hr by dose response curve/dynamic mass redistribution optical biosensor assay ChEMBL. 24900217
EC50 (functional) = 6.26 Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay ChEMBL. 22519963
EC50 (binding) = 6.26 Agonist activity at human C-terminal eYFP-tagged FFA1 receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by BRET assay ChEMBL. 27074625
EC50 (functional) = 6.34 Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay ChEMBL. 24900217
EC50 (functional) = 510 nM Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA ChEMBL. 21319751
Efficacy (functional) = 90 % Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay relative to TUG-424 ChEMBL. 22519963
Efficacy (functional) = 105 % Agonist activity at GPR120 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 5 mins by BRET assay relative to TUG-424 ChEMBL. 22519963
Emax (binding) = 90 % Agonist activity at human C-terminal eYFP-tagged FFA1 receptor expressed in HEK-293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by BRET assay relative to TUG-770 ChEMBL. 27074625
Ki (binding) = 4.86 Displacement of 3-(2-Fluoro-4-((2'-methyl-4'-(2-(2-((7-nitrobenzo[c][1,2,5]-oxadiazol-4-yl)amino)ethoxy)ethoxy)-[1,1'-biphenyl]-3-yl)-methoxy)phenyl)propanoic acid from N-terminal NLUC-tagged FFA1 receptor (unknown origin) expressed in human Flp-In T-REX-293 cell membrane coexpressing mGluR5 incubated for 1 hr by equilibrium BRET assay ChEMBL. 27074625

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

4 literature references were collected for this gene.

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