Detailed information for compound 261473

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 658.56 | Formula: C31H30O16
  • H donors: 8 H acceptors: 10 LogP: 0.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 3
  • SMILES: OCC1OC(Oc2cccc3c2c2oc(=O)c4c5c2c(c3O)c(=O)oc5ccc4C)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O
  • InChi: 1S/C31H30O16/c1-9-5-6-12-17-15(9)28(40)46-27-16-10(20(34)19(18(17)27)29(41)42-12)3-2-4-11(16)43-30-25(39)23(37)26(14(8-33)45-30)47-31-24(38)22(36)21(35)13(7-32)44-31/h2-6,13-14,21-26,30-39H,7-8H2,1H3
  • InChiKey: AOCVOSGHMSKCHB-UHFFFAOYSA-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
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0043 0.543 0.543
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0043 0.543 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0043 0.543 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0043 0.543 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0043 0.543 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0043 0.543 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0043 0.543 0.543
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0043 0.543 0.543
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0043 0.543 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0043 0.543 1
Brugia malayi ecdysteroid receptor 0.0043 0.543 0.543
Onchocerca volvulus 0.0043 0.543 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0043 0.543 0.543
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0043 0.543 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0043 0.543 1
Echinococcus granulosus FTZ F1 alpha 0.0043 0.543 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.543 0.543
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.006 1 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0043 0.543 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0043 0.543 0.543
Loa Loa (eye worm) hypothetical protein 0.0043 0.543 0.543
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0043 0.543 0.543
Echinococcus multilocularis FTZ F1 alpha 0.0043 0.543 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0043 0.543 0.543
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0043 0.543 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0043 0.543 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0043 0.543 1
Trypanosoma cruzi cytochrome P450, putative 0.006 1 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0043 0.543 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0043 0.543 1
Brugia malayi Nuclear hormone receptor-like 1 0.0043 0.543 0.543
Loa Loa (eye worm) hypothetical protein 0.0043 0.543 0.543
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0043 0.543 0.543
Schistosoma mansoni nuclear hormone receptor 0.0043 0.543 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.543 0.543
Echinococcus granulosus ecdysone induced protein 78C 0.0043 0.543 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0043 0.543 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.5373 0.5373
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0043 0.543 0.543
Schistosoma mansoni thyroid hormone receptor 0.0043 0.543 1
Loa Loa (eye worm) cytochrome P450 family protein 0.006 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0043 0.543 0.543
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0043 0.543 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0043 0.543 0.543
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0043 0.543 1
Schistosoma mansoni RAR-like nuclear receptor 0.0043 0.543 1
Brugia malayi Steroid receptor seven-up type 2 0.0043 0.543 0.543
Loa Loa (eye worm) CYP4Cod1 0.006 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0043 0.543 0.543
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0043 0.543 0.543
Brugia malayi nuclear hormone receptor 0.0043 0.543 0.543
Brugia malayi steroid hormone receptor 0.0043 0.543 0.543
Brugia malayi photoreceptor-specific nuclear receptor 0.0043 0.543 0.543
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0043 0.543 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0043 0.543 0.543
Schistosoma mansoni coup transcription factor 0.0043 0.543 1
Brugia malayi Cytochrome P450 family protein 0.006 1 1
Brugia malayi nuclear receptor NHR-88 0.0043 0.543 0.543
Loa Loa (eye worm) hypothetical protein 0.0043 0.543 0.543
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0043 0.543 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0043 0.543 0.543
Trypanosoma brucei cytochrome P450, putative 0.006 1 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0043 0.543 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0043 0.543 1
Schistosoma mansoni retinoic acid receptor RXR 0.0043 0.543 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0043 0.543 0.543
Loa Loa (eye worm) hypothetical protein 0.0043 0.543 0.543
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0043 0.543 0.543
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0043 0.543 0.543
Trypanosoma cruzi cytochrome P450, putative 0.006 1 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0043 0.543 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0043 0.543 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0043 0.543 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.543 0.543
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0043 0.543 0.543
Leishmania major cytochrome p450-like protein 0.006 1 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0043 0.543 0.543
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0043 0.543 0.543
Schistosoma mansoni thyroid hormone receptor 0.0043 0.543 1
Loa Loa (eye worm) cytochrome P450 family protein 0.006 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.543 0.543

Activities

Activity type Activity value Assay description Source Reference
ILS (functional) = 31 % Evaluated % increase in life span in vivo against P388 Murine leukemia cells in trial 2 at a dose of 100 mg/kg ChEMBL. 7381855
ILS (functional) = 34 % Evaluated % increase in life span in vivo against P388 Murine leukemia cells in trial 1 at a dose of 50 mg/kg ChEMBL. 7381855
ILS (functional) = 35 % Evaluated % increase in life span in vivo against P388 Murine leukemia cells in trial 2 at a dose of 200 mg/kg ChEMBL. 7381855
ILS (functional) = 37 % Evaluated % increase in life span in vivo against P388 Murine leukemia cells in trial 2 at a dose of 25 mg/kg ChEMBL. 7381855
ILS (functional) = 40 % Evaluated % increase in life span in vivo against P388 Murine leukemia cells in trial 1 at a dose of 100 mg/kg ChEMBL. 7381855
ILS (functional) = 44 % Evaluated % increase in life span in vivo against P388 Murine leukemia cells in trial 2 at a dose of 50 mg/kg ChEMBL. 7381855
ILS (functional) = 45 % Evaluated % increase in life span in vivo against P388 Murine leukemia cells in trial 2 at a dose of 12.5 mg/kg ChEMBL. 7381855
ILS (functional) = 47 % Evaluated % increase in life span in vivo against P388 Murine leukemia cells in trial 1 at a dose of 25 mg/kg ChEMBL. 7381855
ILS (functional) = 47 % Evaluated % increase in life span in vivo against P388 Murine leukemia cells in trial 1 at a dose of 12.5 mg/kg ChEMBL. 7381855
ILS (functional) = 49 % Evaluated % increase in life span in vivo against P388 Murine leukemia cells in trial 1 at a dose of 200 mg/kg ChEMBL. 7381855
ILS (functional) = 58 % Evaluated % increase in life span in vivo against P388 Murine leukemia cells in trial 2 at a dose of 400 mg/kg ChEMBL. 7381855
Inhibition (functional) = 61 % Evaluated for growth inhibition against cultured L1210 cells after 48 hour drug exposure in trial 2 at a dose of 1.45*10e-9 ChEMBL. 7381855
Inhibition (functional) = 84 % Evaluated for growth inhibition against cultured L1210 cells after 48 hour drug exposure in trial 1 at a dose of 1.45*10e-9 ChEMBL. 7381855
Inhibition (functional) = 97 % Evaluated for growth inhibition against cultured L1210 cells after 48 hour drug exposure in trial 2 at a dose of 1.45*10e-8 ChEMBL. 7381855
Inhibition (functional) = 98 % Evaluated for growth inhibition against cultured L1210 cells after 48 hour drug exposure in trial 1 at a dose of 1.45*10e-8 ChEMBL. 7381855
logP (ADMET) = 0.95 Partition coefficient determined using pi values ChEMBL. 7381855
logP (ADMET) = 1.68 Partition coefficient (logP) (HPLC) ChEMBL. 7381855

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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