Detailed information for compound 113306

Basic information

Technical information
  • TDR Targets ID: 113306
  • Name: 3-(1,3-benzodioxol-5-yl)-4-[[3,5-bis(2-morpho lin-4-ylethoxy)phenyl]methyl]-5-hydroxy-5-(4- methoxyphenyl)furan-2-one
  • MW: 674.737 | Formula: C37H42N2O10
  • H donors: 1 H acceptors: 2 LogP: 3.31 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OCCN2CCOCC2)cc(c1)OCCN1CCOCC1)c1ccc2c(c1)OCO2
  • InChi: 1S/C37H42N2O10/c1-42-29-5-3-28(4-6-29)37(41)32(35(36(40)49-37)27-2-7-33-34(23-27)48-25-47-33)22-26-20-30(45-18-12-38-8-14-43-15-9-38)24-31(21-26)46-19-13-39-10-16-44-17-11-39/h2-7,20-21,23-24,41H,8-19,22,25H2,1H3
  • InChiKey: XAJHFOTXBBAOCU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(1,3-benzodioxol-5-yl)-4-[[3,5-bis(2-morpholinoethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
  • 3-(1,3-benzodioxol-5-yl)-4-[[3,5-bis(2-morpholinoethoxy)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)-2-furanone
  • 3-(1,3-benzodioxol-5-yl)-4-[3,5-bis(2-morpholinoethoxy)benzyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens endothelin receptor type B 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
Loa Loa (eye worm) hypothetical protein 0.0011 0.6848 0.6848
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.6848 0.6848
Brugia malayi Cytochrome P450 family protein 0.0014 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.6848 1
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.6848 1
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.6848 0.6848
Trypanosoma brucei cytochrome P450, putative 0.0014 1 0.5
Onchocerca volvulus 0.0011 0.6848 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.6848 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.6848 1
Brugia malayi steroid hormone receptor 0.0011 0.6848 0.6848
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.6848 0.6848
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.6848 0.6848
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.6848 0.6848
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.6848 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.6848 0.6848
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.6848 0.6848
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.6848 0.6848
Brugia malayi ecdysteroid receptor 0.0011 0.6848 0.6848
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.6848 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.6848 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.6848 0.6848
Schistosoma mansoni coup transcription factor 0.0011 0.6848 1
Trypanosoma cruzi cytochrome P450, putative 0.0014 1 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.6848 0.5
Leishmania major cytochrome p450-like protein 0.0014 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.6848 0.6848
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.6848 1
Schistosoma mansoni thyroid hormone receptor 0.0011 0.6848 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.6848 0.6848
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.6848 1
Brugia malayi nuclear receptor NHR-88 0.0011 0.6848 0.6848
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.6848 1
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.6848 0.5
Schistosoma mansoni thyroid hormone receptor 0.0011 0.6848 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.6848 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.6848 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.6848 0.6848
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.6848 0.6848
Loa Loa (eye worm) hypothetical protein 0.0011 0.6848 0.6848
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0014 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.6848 0.6848
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.6848 0.6848
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 1 1
Brugia malayi nuclear hormone receptor 0.0011 0.6848 0.6848
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.6848 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.6848 0.6848
Loa Loa (eye worm) hypothetical protein 0.001 0.4916 0.4916
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.6848 0.6848
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.6848 0.6848
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.6848 1
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.6848 1
Schistosoma mansoni nuclear hormone receptor 0.0011 0.6848 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.6848 0.6848
Trypanosoma cruzi cytochrome P450, putative 0.0014 1 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.6848 0.6848
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.6848 0.6848
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.6848 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.6848 0.6848
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.6848 0.6848
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.6848 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.6848 0.6848
Loa Loa (eye worm) CYP4Cod1 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.6848 0.6848
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.6848 1
Echinococcus granulosus FTZ F1 alpha 0.0011 0.6848 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.6848 0.6848
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.6848 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.6848 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.6848 0.6848
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.6848 0.6848
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.6848 0.6848
Loa Loa (eye worm) hypothetical protein 0.0011 0.6848 0.6848
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.6848 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.6848 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 nM Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor. ChEMBL. 10377221
IC50 (binding) > 10 nM Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor. ChEMBL. 10377221
IC50 (binding) > 2500 nM Inhibition of [125I]-ET-1 binding to recombinant human Endothelin B receptor. ChEMBL. 10377221
IC50 (binding) > 2500 nM Inhibition of [125I]-ET-1 binding to recombinant human Endothelin B receptor. ChEMBL. 10377221

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

1 literature reference was collected for this gene.

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