Detailed information for compound 55486

Basic information

Technical information
  • TDR Targets ID: 55486
  • Name: phenoxybenzene
  • MW: 170.207 | Formula: C12H10O
  • H donors: 0 H acceptors: 0 LogP: 3.45 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)Oc1ccccc1
  • InChi: 1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
  • InChiKey: USIUVYZYUHIAEV-UHFFFAOYSA-N  

Network

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Synonyms

  • phenyl ether
  • 101-84-8
  • 32576-61-7
  • ZINC01504642
  • ST5214374
  • NCGC00091303-01
  • NCGC00091303-02
  • 1,1'-Oxybis(benzene)
  • 4-06-00-00568 (Beilstein Handbook Reference)
  • AI3-00749
  • BRN 1364620
  • CCRIS 5912
  • Chemcryl JK-EB
  • EINECS 202-981-2
  • Ether, diphenyl
  • FEMA No. 3667
  • Geranium crystals
  • HSDB 934
  • NSC 19311
  • Oxybisbenzene
  • Oxydiphenyl
  • Phenyl ether (8CI)
  • Phenyl ether, vapor
  • 1,1'-oxybisbenzene
  • Diphenylaether
  • CHEBI:39258
  • InChI=1/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10
  • Benzene, 1,1'-oxybis-
  • Benzene, phenoxy-
  • Biphenyl oxide
  • Diphenyl ether
  • Diphenyl oxide
  • Ether, diphenyl-
  • NSC19311
  • Phenyl oxide
  • WLN: ROR
  • Diphenyloxid
  • Diphenylether
  • W366706_ALDRICH
  • P24101_ALDRICH
  • 240834_ALDRICH
  • 1,1'-oxydibenzene
  • NSC174083

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group H, member 4 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens leukotriene A4 hydrolase Starlite/ChEMBL References
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans leukotriene A4 hydrolase/leucyl aminopeptidase Get druggable targets OG5_129538 All targets in OG5_129538
Loa Loa (eye worm) leukotriene A4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) Get druggable targets OG5_129538 All targets in OG5_129538
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus leukotriene A 4 hydrolase Get druggable targets OG5_129538 All targets in OG5_129538
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K01254 leukotriene-A4 hydrolase [EC3.3.2.6], putative Get druggable targets OG5_129538 All targets in OG5_129538
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 leukotriene A4 hydrolase 611 aa 508 aa 22.8 %
Echinococcus granulosus ecdysone induced protein 78C nuclear receptor subfamily 1, group H, member 4 476 aa 402 aa 28.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0393 0.0393
Loa Loa (eye worm) hypothetical protein 0.0015 0.0098 0.0098
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0393 1
Toxoplasma gondii exonuclease III APE 0.0023 0.0393 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0393 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0015 0.0098 0.0098
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0393 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0393 1
Echinococcus multilocularis aminopeptidase N 0.0015 0.0098 0.0098
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0393 1
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0279 0.9969 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0015 0.0098 0.0098
Brugia malayi hypothetical protein 0.0128 0.4337 0.4337
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0393 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0098 0.0098
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0393 0.0394
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0015 0.0098 0.0098
Onchocerca volvulus 0.0015 0.0098 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0393 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0015 0.0098 0.0098
Echinococcus granulosus aminopeptidase N 0.0015 0.0098 0.0098
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0015 0.0098 0.0098
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0393 0.0393
Echinococcus granulosus leukotriene A 4 hydrolase 0.0279 0.9969 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0015 0.0098 0.0098
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0015 0.0098 0.0098
Schistosoma mansoni ap endonuclease 0.0023 0.0393 0.0394
Schistosoma mansoni ap endonuclease 0.0023 0.0393 0.0394
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0015 0.0098 0.0098
Onchocerca volvulus 0.0015 0.0098 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0015 0.0098 0.0098
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0393 1
Onchocerca volvulus 0.0015 0.0098 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0015 0.0098 0.0098
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0393 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0015 0.0098 0.0098
Brugia malayi TATA binding protein associated factor 0.0015 0.0098 0.0098
Brugia malayi Peptidase family M1 containing protein 0.0015 0.0098 0.0098
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0393 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0015 0.0098 0.0098
Loa Loa (eye worm) TATA binding protein associated factor 0.0015 0.0098 0.0098
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0393 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0098 0.0098
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0393 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0015 0.0098 0.0098
Schistosoma mansoni aminopeptidase A (M01 family) 0.0015 0.0098 0.0098
Brugia malayi hypothetical protein 0.0015 0.0098 0.0098
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0279 0.9969 1
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0279 0.9969 0.9969
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0015 0.0098 0.0098
Brugia malayi Peptidase family M1 containing protein 0.0015 0.0098 0.0098
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0393 0.5
Brugia malayi Peptidase family M1 containing protein 0.0015 0.0098 0.0098
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0015 0.0098 0.0098
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0015 0.0098 0.0098
Brugia malayi hypothetical protein 0.0015 0.0098 0.0098
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0393 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0393 0.0394
Loa Loa (eye worm) aminopeptidase N 0.0015 0.0098 0.0098
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 6.01 uM Activation of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release by spectrophotometry ChEMBL. 18952425
Activity (binding) Inhibition of epoxide hydrolase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as LTB4 production at 100 uM by RP-HPLC ChEMBL. 18952425
Activity (binding) Activation of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release at 100 uM by spectrophotometry ChEMBL. 18952425
clogP = 3.85 Calculated partition coefficient (clogP) (PALLAS) ChEMBL. 9154974
clogP = 4.2 Calculated partition coefficient (clogP) ChEMBL. 11527738
I (functional) = 22 % Inhibitory effect on L-tri-iodothyronine (L-T3) uptake by human HepG2 hepatoma cells at an application dose 10E-5 M ChEMBL. 9154974
I (functional) = 22 % Inhibitory effect on L-tri-iodothyronine (L-T3) uptake by human HepG2 hepatoma cells at an application dose 10E-5 M ChEMBL. 9154974
logP (ADMET) = 3.83 Partition coefficient (logP) ChEMBL. 9154974
Potency (functional) 0.004 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of farnesoid X receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 61.1306 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 74.978 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: Cell Viability - LYMP2-003. CellTiter-Glo luminescent cell viability assay (Promega), as a homogeneous method to measure the number of viable cells in culture was used. The end point readout of this assay is based on quantitation of intracellular ATP, an indicator of metabolic activity, using the luciferase reaction. (Class of assay: confirmatory) ChEMBL. No reference

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

5 literature references were collected for this gene.

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