Detailed information for compound 2172072

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.31 | Formula: C26H42F2O3
  • H donors: 3 H acceptors: 3 LogP: 5.3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1C[C@H](O)C/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCC(C(O)(C)C)(F)F)C)C)/C1
  • InChi: InChI=1S/C26H42F2O3/c1-17(11-13-26(27,28)24(2,3)31)22-9-10-23-19(6-5-12-25(22,23)4)8-7-18-14-20(29)16-21(30)15-18/h7-8,17,20-23,29-31H,5-6,9-16H2,1-4H3/b19-8+/t17-,20-,21-,22-,23+,25-/m1/s1
  • InChiKey: ITEJLGRCCCYASD-HALQZYIMSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Vitamin D receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor Vitamin D receptor   423 aa 397 aa 28.5 %
Brugia malayi nuclear hormone receptor Vitamin D receptor   423 aa 381 aa 23.4 %
Schistosoma mansoni retinoic acid receptor RXR Vitamin D receptor   423 aa 411 aa 25.8 %
Onchocerca volvulus C-mannosyltransferase dpy-19 homolog Vitamin D receptor   423 aa 394 aa 30.2 %
Loa Loa (eye worm) hypothetical protein Vitamin D receptor   423 aa 379 aa 30.9 %
Schistosoma japonicum Probable nuclear hormone receptor HR3, putative Vitamin D receptor   423 aa 421 aa 24.2 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Vitamin D receptor   423 aa 402 aa 23.4 %
Echinococcus granulosus ecdysone induced protein 78C Vitamin D receptor   423 aa 422 aa 25.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.5 0.5
Brugia malayi steroid hormone receptor 0.0012 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0012 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.5 0.5
Onchocerca volvulus 0.0012 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (binding) = 0.04 nM Transactivation of VDR in rat osteosarcoma cells assessed as 24-hydroxylase transcriptional activity by luciferase reporter gene assay ChEMBL. 26630444
Ki (binding) = 0.02 nM Displacement of [3H]1alpha,25-(OH)2D3 from full-length recombinant rat VDR by scintillation counter ChEMBL. 26630444
Ratio ED50 (binding) = 5 Potency index, ratio ED50 of 1alpha,25-(OH)2D3 to ED50 of compound for transactivation of VDR in rat osteosarcoma cells assessed as 24-hydroxylase transcriptional activity ChEMBL. 26630444
Ratio Ki (binding) = 2 Potency index, ratio Ki for 1alpha,25(OH)2D3 to Ki for compound for binding affinity to full-length recombinant rat VDR ChEMBL. 26630444

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

No literature references available for this target.

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