Detailed information for compound 949699

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.598 | Formula: C28H38O6
  • H donors: 2 H acceptors: 4 LogP: 3.25 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)(O)C
  • InChi: 1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1
  • InChiKey: DXWHOKCXBGLTMQ-SFQAJKIESA-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
Brugia malayi hypothetical protein 0.0108 0.2719 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.004 0.0589 0.2165
Schistosoma mansoni coup transcription factor 0.004 0.0589 0.0589
Schistosoma mansoni hypothetical protein 0.0108 0.2719 0.2719
Schistosoma mansoni thyroid hormone receptor 0.004 0.0589 0.0589
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.004 0.0589 0.0589
Brugia malayi Nuclear hormone receptor family member nhr-19 0.004 0.0589 0.2165
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.004 0.0589 0.0589
Schistosoma mansoni steroid hormone receptor ad4bp 0.004 0.0589 0.0589
Echinococcus multilocularis thyroid hormone receptor alpha 0.004 0.0589 0.0589
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.004 0.0589 0.0589
Schistosoma mansoni thyroid hormone receptor 0.004 0.0589 0.0589
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.004 0.0589 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.004 0.0589 0.0589
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.004 0.0589 0.2165
Brugia malayi Nuclear hormone receptor family member nhr-25 0.004 0.0589 0.2165
Loa Loa (eye worm) hypothetical protein 0.004 0.0589 1
Brugia malayi Steroid receptor seven-up type 2 0.004 0.0589 0.2165
Schistosoma mansoni Tr4/Tr2 (homologue) 0.004 0.0589 0.0589
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0108 0.2719 0.2719
Onchocerca volvulus 0.004 0.0589 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.004 0.0589 0.0589
Loa Loa (eye worm) hypothetical protein 0.004 0.0589 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.004 0.0589 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.004 0.0589 0.2165
Schistosoma mansoni retinoic acid receptor RXR 0.004 0.0589 0.0589
Onchocerca volvulus Protein ultraspiracle homolog 0.004 0.0589 0.5
Entamoeba histolytica hypothetical protein 0.0108 0.2719 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.004 0.0589 0.2165
Schistosoma mansoni retinoid-x-receptor (RXR) 0.004 0.0589 0.0589
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.004 0.0589 1
Brugia malayi hypothetical protein 0.0025 0.0106 0.0391
Entamoeba histolytica hypothetical protein 0.0108 0.2719 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.004 0.0589 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.004 0.0589 0.0589
Schistosoma mansoni RAR-like nuclear receptor 0.004 0.0589 0.0589
Brugia malayi photoreceptor-specific nuclear receptor 0.004 0.0589 0.2165
Loa Loa (eye worm) hypothetical protein 0.004 0.0589 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.004 0.0589 0.2165
Leishmania major hypothetical protein, conserved 0.0025 0.0106 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.004 0.0589 0.2165
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.004 0.0589 1
Echinococcus granulosus FTZ F1 alpha 0.004 0.0589 0.0589
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.004 0.0589 0.0589
Brugia malayi Nuclear hormone receptor family member nhr-31 0.004 0.0589 0.2165
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.004 0.0589 0.0589
Brugia malayi Nuclear hormone receptor-like 1 0.004 0.0589 0.2165
Loa Loa (eye worm) hypothetical protein 0.004 0.0589 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.004 0.0589 0.0589
Echinococcus multilocularis geminin 0.0342 1 1
Entamoeba histolytica hypothetical protein 0.0108 0.2719 0.5
Brugia malayi steroid hormone receptor 0.004 0.0589 0.2165
Schistosoma mansoni hypothetical protein 0.0342 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0106 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0106 0.5
Brugia malayi nuclear hormone receptor 0.004 0.0589 0.2165
Loa Loa (eye worm) hypothetical protein 0.004 0.0589 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.004 0.0589 0.0589
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0106 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0106 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.004 0.0589 1
Entamoeba histolytica hypothetical protein 0.0108 0.2719 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0106 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.004 0.0589 0.0589
Loa Loa (eye worm) hypothetical protein 0.004 0.0589 1
Echinococcus multilocularis ecdysone induced protein 78C 0.004 0.0589 0.0589
Brugia malayi Nuclear hormone receptor family member nhr-25 0.004 0.0589 0.2165
Schistosoma mansoni nuclear hormone receptor 0.004 0.0589 0.0589
Brugia malayi ecdysteroid receptor 0.004 0.0589 0.2165
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.004 0.0589 0.0589
Echinococcus granulosus nuclear receptor 2DBD gamma 0.004 0.0589 0.0589
Brugia malayi Nuclear hormone receptor family member nhr-1 0.004 0.0589 0.2165
Echinococcus granulosus nuclear receptor 2DBD gamma 0.004 0.0589 0.0589
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.004 0.0589 0.0589
Echinococcus multilocularis FTZ F1 alpha 0.004 0.0589 0.0589
Loa Loa (eye worm) hypothetical protein 0.004 0.0589 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.004 0.0589 1
Schistosoma mansoni transcription factor LCR-F1 0.0108 0.2719 0.2719
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0106 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.004 0.0589 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0108 0.2719 0.2719
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0106 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.004 0.0589 0.0589
Brugia malayi Nuclear hormone receptor family member nhr-49 0.004 0.0589 0.2165
Loa Loa (eye worm) hypothetical protein 0.0025 0.0106 0.1806
Loa Loa (eye worm) steroid hormone receptor 0.004 0.0589 1
Schistosoma mansoni hypothetical protein 0.0342 1 1
Brugia malayi nuclear receptor NHR-88 0.004 0.0589 0.2165
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.004 0.0589 0.0589
Onchocerca volvulus Bile acid receptor homolog 0.004 0.0589 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.004 0.0589 0.2165
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.004 0.0589 0.0589
Loa Loa (eye worm) hypothetical protein 0.004 0.0589 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Induction of quinone reductase activity in mouse Hepa-1c1c7 cells assessed as drug level required to induce 4-fold increase in enzyme activity after 48 hrs by NADPH-dependent MTT reduction assay ChEMBL. 12027740
Activity (binding) Induction of IKK-beta-mediated IkappaBalpha degradation in IFN-stimulated mouse L929sA cells at 2.8 ug/ml by Western blot ChEMBL. 17150968
Activity (binding) Induction of quinone reductase activity in mouse Hepa-1c1c7 cells assessed as drug level required to double enzyme activity after 48 hrs by NADPH-dependent MTT reduction assay ChEMBL. 12027740
FC (binding) = 0 Induction of HSP90B' (unknown origin)-mediated heat shock response expressed in human 293T cells coexpressing GFP assessed as heat shock index after overnight incubation by luciferase reporter gene assay relative to control ChEMBL. 24625088

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

3 literature references were collected for this gene.

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