Detailed information for compound 130195

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.622 | Formula: C32H34N2O6
  • H donors: 1 H acceptors: 1 LogP: 5.19 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(CCN(CCOc2ccc(cc2)NC(=O)C2=CC=CC3C2Oc2ccccc2O3)C)ccc1OC
  • InChi: 1S/C32H34N2O6/c1-34(18-17-22-11-16-26(36-2)30(21-22)37-3)19-20-38-24-14-12-23(13-15-24)33-32(35)25-7-6-10-29-31(25)40-28-9-5-4-8-27(28)39-29/h4-16,21,29,31H,17-20H2,1-3H3,(H,33,35)
  • InChiKey: CIYKYNXHZCBCQL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0418 0.1152
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0418 0.1152
Schistosoma mansoni smad1 5 8 and 0.0009 0.0245 0.0675
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0418 0.0418
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0245 0.0675
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0418 0.1152
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0418 0.0418
Echinococcus multilocularis smad 0.0009 0.0245 0.0675
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0418 0.0418
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0418 0.0418
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0418 0.0418
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0418 0.1152
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0418 0.1152
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0418 0.0418
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0418 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0418 0.0418
Brugia malayi steroid hormone receptor 0.0011 0.0418 0.0418
Giardia lamblia Rrm3p helicase 0.0052 0.3628 0.5
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0052 0.3628 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0418 0.5
Loa Loa (eye worm) Smad1 0.0009 0.0245 0.0245
Entamoeba histolytica hypothetical protein, conserved 0.0052 0.3628 0.5
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0418 0.1152
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0418 0.0418
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0052 0.3628 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0418 0.0418
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0245 0.0675
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0418 0.0418
Schistosoma mansoni Smad4 0.0009 0.0245 0.0675
Schistosoma mansoni smad1 5 8 and 0.0009 0.0245 0.0675
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0418 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0418 0.1152
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0418 0.1152
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0418 0.0418
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0418 0.1152
Brugia malayi ecdysteroid receptor 0.0011 0.0418 0.0418
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0418 0.1152
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0418 0.0418
Schistosoma mansoni coup transcription factor 0.0011 0.0418 0.1152
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0245 0.0675
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0418 0.1152
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0052 0.3628 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0418 0.1152
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0418 0.1152
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0052 0.3628 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0418 0.1152
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0245 0.0245
Trichomonas vaginalis conserved hypothetical protein 0.0052 0.3628 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0052 0.3628 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0052 0.3628 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0418 0.1152
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0418 0.0418
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0245 0.0245
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0245 0.0675
Echinococcus granulosus Smad4 0.0009 0.0245 0.0675
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0418 0.1152
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0245 0.0675
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0052 0.3628 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0418 0.0418
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0052 0.3628 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0418 0.1152
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0418 0.0418
Echinococcus multilocularis Smad4 0.0009 0.0245 0.0675
Brugia malayi MH2 domain containing protein 0.0009 0.0245 0.0245
Brugia malayi nuclear hormone receptor 0.0011 0.0418 0.0418
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0052 0.3628 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0418 0.1152
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0418 0.0418
Schistosoma mansoni smad1 5 8 and 0.0009 0.0245 0.0675
Schistosoma mansoni hypothetical protein 0.0052 0.3628 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Onchocerca volvulus 0.0011 0.0418 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0418 0.0418
Schistosoma mansoni smad 0.0009 0.0245 0.0675
Brugia malayi nuclear receptor NHR-88 0.0011 0.0418 0.0418
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0052 0.3628 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0418 0.1152
Loa Loa (eye worm) transcription factor SMAD2 0.0134 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0418 0.0418
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0418 0.1152
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0418 0.1152
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0418 0.1152
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0418 0.0418
Loa Loa (eye worm) hypothetical protein 0.0011 0.0418 0.0418
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0418 0.0418
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0418 0.0418
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0418 0.1152
Brugia malayi Smad1 0.0009 0.0245 0.0245
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0418 0.1152
Echinococcus granulosus smad 0.0009 0.0245 0.0675
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0418 0.1152
Brugia malayi MH1 domain containing protein 0.0009 0.0245 0.0245
Brugia malayi MH2 domain containing protein 0.0009 0.0245 0.0245
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0418 0.1152
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0418 0.1152
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0418 0.0418
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0418 0.1152
Brugia malayi MH1 domain containing protein 0.0009 0.0245 0.0245
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0418 0.1152
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0418 0.0418
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0418 0.0418
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0418 0.1152

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 460 nM Reversal of sensivity of multidrug resistant chinese hamster ovary cell line CHRC/5 expressed as concentration that restores 50% of cytotoxic activity of 5 ug/mL toward doxorubicin ChEMBL. 7608906

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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