Detailed information for compound 163186

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.435 | Formula: C22H25NO10
  • H donors: 1 H acceptors: 5 LogP: 0.66 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)[C@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]([C@H]([C@@H]1NC2=O)OC(=O)C)OC(=O)C
  • InChi: 1S/C22H25NO10/c1-9(24)30-18-16-15-8-13(29-5)6-7-14(15)22(28)23-17(16)19(31-10(2)25)21(33-12(4)27)20(18)32-11(3)26/h6-8,16-21H,1-5H3,(H,23,28)/t16-,17-,18-,19+,20+,21+/m1/s1
  • InChiKey: RONSQGZFNPMVPW-SQDPYLFBSA-N  

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
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0268 0.2889 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0268 0.2889 0.2889
Echinococcus granulosus thyroid hormone receptor alpha 0.0276 0.3044 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0268 0.2889 0.4869
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0268 0.2889 0.9491
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0268 0.2889 0.4869
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0268 0.2889 0.4869
Brugia malayi nuclear receptor NHR-88 0.0268 0.2889 0.4869
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0142 0.0309 0.0309
Loa Loa (eye worm) hypothetical protein 0.0142 0.0309 0.0521
Loa Loa (eye worm) hypothetical protein 0.0268 0.2889 0.4869
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0268 0.2889 0.4869
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0268 0.2889 1
Brugia malayi Nuclear hormone receptor-like 1 0.0142 0.0309 0.0521
Brugia malayi steroid hormone receptor 0.0417 0.5933 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0268 0.2889 0.4869
Loa Loa (eye worm) hypothetical protein 0.0268 0.2889 0.4869
Schistosoma mansoni coup transcription factor 0.0268 0.2889 0.2889
Onchocerca volvulus Bile acid receptor homolog 0.0268 0.2889 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0268 0.2889 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0268 0.2889 0.2889
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0268 0.2889 0.2889
Loa Loa (eye worm) hypothetical protein 0.0142 0.0309 0.0521
Schistosoma mansoni thyroid hormone receptor 0.0268 0.2889 0.2889
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0268 0.2889 0.4869
Echinococcus multilocularis FTZ F1 alpha 0.0268 0.2889 1
Loa Loa (eye worm) hypothetical protein 0.0268 0.2889 0.4869
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0142 0.0309 0.0309
Echinococcus granulosus FTZ F1 alpha 0.0268 0.2889 0.9491
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0268 0.2889 0.4869
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0268 0.2889 1
Loa Loa (eye worm) hypothetical protein 0.0142 0.0309 0.0521
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0268 0.2889 0.4869
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0142 0.0309 0.0521
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0268 0.2889 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0268 0.2889 0.2889
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0268 0.2889 0.9491
Loa Loa (eye worm) hypothetical protein 0.0268 0.2889 0.4869
Brugia malayi Steroid receptor seven-up type 2 0.0268 0.2889 0.4869
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0268 0.2889 0.4869
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0268 0.2889 0.9491
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0268 0.2889 0.4869
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0268 0.2889 1
Brugia malayi nuclear receptor RXR 0.0142 0.0309 0.0521
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0268 0.2889 0.4869
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0142 0.0309 0.1016
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0268 0.2889 0.4869
Brugia malayi Nuclear hormone receptor-like 1 0.0142 0.0309 0.0521
Echinococcus multilocularis ecdysone induced protein 78C 0.0268 0.2889 1
Echinococcus granulosus ecdysone induced protein 78C 0.0268 0.2889 0.9491
Brugia malayi Nuclear hormone receptor-like 1 0.0268 0.2889 0.4869
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0268 0.2889 0.9491
Loa Loa (eye worm) hypothetical protein 0.0268 0.2889 0.4869
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0268 0.2889 0.4869
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0268 0.2889 0.4869
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0268 0.2889 0.2889
Onchocerca volvulus 0.0268 0.2889 1
Loa Loa (eye worm) steroid hormone receptor 0.0417 0.5933 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0268 0.2889 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0268 0.2889 0.9491
Loa Loa (eye worm) hypothetical protein 0.0268 0.2889 0.4869
Schistosoma mansoni RAR-like nuclear receptor 0.0268 0.2889 0.2889
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0268 0.2889 0.4869
Schistosoma mansoni retinoic acid receptor RXR 0.0268 0.2889 0.2889
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0268 0.2889 0.4869
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0268 0.2889 1
Loa Loa (eye worm) hypothetical protein 0.0268 0.2889 0.4869
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0268 0.2889 0.9491
Echinococcus multilocularis thyroid hormone receptor alpha 0.0268 0.2889 1
Schistosoma mansoni thyroid hormone receptor 0.0268 0.2889 0.2889
Brugia malayi ecdysteroid receptor 0.0268 0.2889 0.4869
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0268 0.2889 0.4869
Brugia malayi hypothetical protein 0.0142 0.0309 0.0521
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0268 0.2889 0.9491
Schistosoma mansoni nuclear hormone receptor 0.0268 0.2889 0.2889
Loa Loa (eye worm) hypothetical protein 0.0142 0.0309 0.0521
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0268 0.2889 0.2889
Brugia malayi hypothetical protein 0.0142 0.0309 0.0521
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0268 0.2889 0.4869
Trypanosoma brucei RNA helicase, putative 0.0617 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0268 0.2889 0.4869
Brugia malayi nuclear hormone receptor 0.0268 0.2889 0.4869
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0268 0.2889 0.2889
Loa Loa (eye worm) hypothetical protein 0.0268 0.2889 0.4869
Loa Loa (eye worm) hypothetical protein 0.0142 0.0309 0.0521
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0142 0.0309 0.1071
Brugia malayi photoreceptor-specific nuclear receptor 0.0268 0.2889 0.4869
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0268 0.2889 0.4869

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 2.1 ug ml-1 Tested for growth inhibition activity against murine P388 lymphocytic leukemia ChEMBL. 15125958
Inhibition (functional) = 2.1 ug ml-1 Tested for growth inhibition activity against murine P388 lymphocytic leukemia ChEMBL. 15125958
Inhibition (functional) = 4.6 ug ml-1 Tested for growth inhibition activity against breast MCF-7 human cancer cell ChEMBL. 15125958
Inhibition (functional) = 4.6 ug ml-1 Tested for growth inhibition activity against breast MCF-7 human cancer cell ChEMBL. 15125958
Inhibition (functional) = 6.7 ug ml-1 Tested for growth inhibition activity against prostate DU-145 human cancer cell ChEMBL. 15125958
Inhibition (functional) = 6.7 ug ml-1 Tested for growth inhibition activity against prostate DU-145 human cancer cell ChEMBL. 15125958
Inhibition (functional) > 10 ug ml-1 Tested for growth inhibition activity against pancreas BXPC-3 human cancer cell ChEMBL. 15125958
Inhibition (functional) > 10 ug ml-1 Tested for growth inhibition activity against CNS SF-268 human cancer cell ChEMBL. 15125958
Inhibition (functional) > 10 ug ml-1 Tested for growth inhibition activity against lung NCI-H460 human cancer cell ChEMBL. 15125958
Inhibition (functional) > 10 ug ml-1 Tested for growth inhibition activity against colon KM20L2 human cancer cell ChEMBL. 15125958
Inhibition (functional) > 10 ug ml-1 Tested for growth inhibition activity against pancreas BXPC-3 human cancer cell ChEMBL. 15125958
Inhibition (functional) > 10 ug ml-1 Tested for growth inhibition activity against CNS SF-268 human cancer cell ChEMBL. 15125958
Inhibition (functional) > 10 ug ml-1 Tested for growth inhibition activity against lung NCI-H460 human cancer cell ChEMBL. 15125958
Inhibition (functional) > 10 ug ml-1 Tested for growth inhibition activity against colon KM20L2 human cancer cell ChEMBL. 15125958

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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