Detailed information for compound 1376470

Basic information

Technical information
  • TDR Targets ID: 1376470
  • Name: ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl- 3,6-dihydro-2H-pyran-2-yl]methyl carbonate
  • MW: 386.413 | Formula: C22H23FO5
  • H donors: 0 H acceptors: 1 LogP: 4.9 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)OCC1OC(C=CC1Oc1ccc(cc1C)F)c1ccccc1
  • InChi: 1S/C22H23FO5/c1-3-25-22(24)26-14-21-20(27-18-10-9-17(23)13-15(18)2)12-11-19(28-21)16-7-5-4-6-8-16/h4-13,19-21H,3,14H2,1-2H3
  • InChiKey: JLORJGVBMNPFGV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl [3-(4-fluoro-2-methyl-phenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl carbonate
  • carbonic acid ethyl [3-(4-fluoro-2-methylphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl ester
  • carbonic acid ethyl [3-(4-fluoro-2-methyl-phenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl ester
  • NCGC00090440-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox 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
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Trypanosoma brucei apurinic/apyrimidinic endonuclease, 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
Trichomonas vaginalis ap endonuclease, putative 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
Trichomonas vaginalis ap endonuclease, 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein 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
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Trypanosoma congolense 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
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0794 0.0794
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.011 0.0384
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.011 0.011
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.011 0.0384
Chlamydia trachomatis DNA ligase 0.0011 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0794 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.011 0.011
Entamoeba histolytica hypothetical protein 0.0038 0.1815 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.011 0.0384
Toxoplasma gondii exonuclease III APE 0.0023 0.0794 1
Brugia malayi Cytochrome P450 family protein 0.0055 0.287 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0794 1
Echinococcus granulosus FTZ F1 alpha 0.0012 0.011 0.012
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.011 0.0384
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.011 0.0384
Loa Loa (eye worm) hypothetical protein 0.0012 0.011 0.0384
Brugia malayi ecdysteroid receptor 0.0012 0.011 0.0384
Schistosoma mansoni coup transcription factor 0.0012 0.011 0.011
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.011 0.0384
Schistosoma mansoni hypothetical protein 0.0152 0.9206 0.9206
Onchocerca volvulus 0.0012 0.011 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.011 0.011
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0794 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.011 0.0384
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0794 0.2765
Brugia malayi hypothetical protein 0.0038 0.1815 0.6323
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.011 0.012
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.011 0.012
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.011 0.011
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0794 1
Schistosoma mansoni nuclear hormone receptor 0.0012 0.011 0.011
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.011 0.012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.011 0.0384
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.011 0.011
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.011 0.011
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0794 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.011 1
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0011 0 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.9206 0.9206
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0794 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.011 0.0384
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0794 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.011 0.0384
Brugia malayi nuclear hormone receptor 0.0012 0.011 0.0384
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.011 0.011
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.011 0.0384
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.011 0.011
Schistosoma mansoni ap endonuclease 0.0023 0.0794 0.0794
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.011 0.011
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.011 0.011
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.287 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.011 0.011
Loa Loa (eye worm) hypothetical protein 0.0012 0.011 0.0384
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.011 0.0384
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.011 0.0384
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.011 0.012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.011 0.0384
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.011 0.0384
Loa Loa (eye worm) hypothetical protein 0.0012 0.011 0.0384
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.011 0.0384
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.1815 0.1971
Brugia malayi steroid hormone receptor 0.0012 0.011 0.0384
Loa Loa (eye worm) hypothetical protein 0.0012 0.011 0.0384
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0794 1
Entamoeba histolytica hypothetical protein 0.0038 0.1815 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0794 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0794 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.011 0.011
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.011 0.011
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.011 0.011
Loa Loa (eye worm) hypothetical protein 0.0012 0.011 0.0384
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.011 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.9206 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0794 0.0862
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0794 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.1815 0.1815
Schistosoma mansoni ap endonuclease 0.0023 0.0794 0.0794
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.011 0.0384
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.011 0.011
Loa Loa (eye worm) hypothetical protein 0.0012 0.011 0.0384
Loa Loa (eye worm) hypothetical protein 0.0012 0.011 0.0384
Entamoeba histolytica hypothetical protein 0.0038 0.1815 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.011 0.0384
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.011 0.0384
Schistosoma mansoni hypothetical protein 0.0038 0.1815 0.1815
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.011 0.012
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.011 0.011
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.011 0.0384
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0794 0.4373
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.011 0.011
Brugia malayi nuclear receptor NHR-88 0.0012 0.011 0.0384
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0794 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0794 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.011 0.0384
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.011 0.012
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.011 0.0384
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0794 0.2765
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.011 0.012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.011 0.0384
Entamoeba histolytica hypothetical protein 0.0038 0.1815 1
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.1815 0.1815
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.011 0.0384
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.011 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.011 0.012
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.011 0.0384

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3981 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] 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

No literature references available for this target.

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