Detailed information for compound 26777

Basic information

Technical information
  • TDR Targets ID: 26777
  • Name: 3-phenoxybenzoic acid
  • MW: 214.217 | Formula: C13H10O3
  • H donors: 1 H acceptors: 2 LogP: 2.98 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cccc(c1)Oc1ccccc1
  • InChi: 1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
  • InChiKey: NXTDJHZGHOFSQG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(phenoxy)benzoic acid
  • 46319_RIEDEL
  • MET758C_SUPELCO
  • 190276_ALDRICH
  • Oprea1_360977
  • InChI=1/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15
  • 77708_FLUKA
  • BENZOIC ACID, m-PHENOXY-
  • BRN 2105574
  • Benzoic acid, 3-phenoxy-
  • EINECS 223-121-2
  • m-Phenoxybenzoic acid
  • CBDivE_003261
  • Enamine_000396
  • ST5137693

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldo-keto reductase family 1, member C3 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
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major aldo-keto reductase-like protein aldo-keto reductase family 1, member C3 323 aa 325 aa 34.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0148 0.5393 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0148 0.5393 0.5393
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0148 0.5393 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0148 0.5393 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0148 0.5393 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0148 0.5393 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0148 0.5393 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0148 0.5393 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0148 0.5393 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0 0.5
Plasmodium vivax RNA helicase-1, putative 0.0148 0.5393 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0148 0.5393 1
Echinococcus granulosus eukaryotic initiation factor 4A 0.0148 0.5393 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0148 0.5393 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0148 0.5393 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0148 0.5393 1
Brugia malayi eukaryotic initiation factor 4A 0.0148 0.5393 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0148 0.5393 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0148 0.5393 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0148 0.5393 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0148 0.5393 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0148 0.5393 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0148 0.5393 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0148 0.5393 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.5393 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 2803 uM The concentration of the compound effective to cause 50% hemolysis with sensitized sheep erythrocytes in the absence of complement ChEMBL. 12657256
IC50 (binding) = 0.68 uM Inhibition of recombinant human AKR1C3 ChEMBL. 16183274
IC50 (binding) = 0.68 uM Inhibition of recombinant human AKR1C3 ChEMBL. 16183274
IC50 (functional) = 1401 uM The concentration of the compound required to inhibit complement mediated hemolysis of sensitized sheep RBC ChEMBL. 12657256
Kd (binding) > 10 mM Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra. ChEMBL. 9379433
Kd (binding) > 10 mM Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra. ChEMBL. 9379433

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.

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