Detailed information for compound 449460

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.674 | Formula: C29H46O3
  • H donors: 2 H acceptors: 2 LogP: 5.32 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1C/C(=C\C=C\2/CCC[C@]3([C@H]2CCC3[C@@H](CCCC(O)(C)C)C)C)/C[C@@H]2C1=CCCO2
  • InChi: 1S/C29H46O3/c1-20(8-5-15-28(2,3)31)24-13-14-25-22(9-6-16-29(24,25)4)12-11-21-18-26(30)23-10-7-17-32-27(23)19-21/h10-12,20,24-27,30-31H,5-9,13-19H2,1-4H3/b21-11+,22-12+/t20-,24?,25+,26-,27-,29-/m1/s1
  • InChiKey: LFHQKMQIKUQKFP-AXTYTXPQSA-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 Starlite/ChEMBL 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
Schistosoma japonicum Probable nuclear hormone receptor HR3, putative Vitamin D receptor   423 aa 421 aa 24.2 %
Schistosoma mansoni retinoic acid receptor RXR Vitamin D receptor   423 aa 411 aa 25.8 %
Echinococcus granulosus ecdysone induced protein 78C Vitamin D receptor   423 aa 422 aa 25.1 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Vitamin D receptor   423 aa 402 aa 23.4 %
Onchocerca volvulus C-mannosyltransferase dpy-19 homolog Vitamin D receptor   423 aa 394 aa 30.2 %
Brugia malayi ecdysteroid receptor Vitamin D receptor   423 aa 397 aa 28.5 %
Loa Loa (eye worm) hypothetical protein Vitamin D receptor   423 aa 379 aa 30.9 %
Brugia malayi nuclear hormone receptor Vitamin D receptor   423 aa 381 aa 23.4 %
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Increase in serum calcium in vitamin D sufficient CD1 mouse at 150 ug/kg, po ChEMBL. 17960924
Activity (functional) Increase in serum calcium in vitamin D deficient CD1 mouse at 5.4 ug/mg, ip after 24 hrs ChEMBL. 17960924
Activity (binding) Activity at VDR in rat osteosarcoma cells assessed as 24-hydroxylase transcription by reporter gene assay ChEMBL. 17960924
Activity (functional) Increase in serum calcium in vitamin D sufficient CD1 mouse at 150 ug/kg, ip ChEMBL. 17960924
Activity (functional) Increase in serum calcium in vitamin D sufficient CD1 mouse at 50 ug/kg, ip ChEMBL. 17960924
Activity (functional) Increase in serum calcium in vitamin D sufficient CD1 mouse at 33.3 ug/kg, po ChEMBL. 17960924
Activity (functional) Increase in serum calcium in vitamin D deficient CD1 mouse at 181.5 ug/mg, ip after 24 hrs ChEMBL. 17960924
Activity (functional) Increase in serum calcium in vitamin D sufficient CD1 mouse at 33.3 ug/kg, ip ChEMBL. 17960924
Activity (binding) 0 Activity at VDR in rat osteosarcoma cells assessed as 24-hydroxylase transcription by reporter gene assay ChEMBL. 17960924
Activity (functional) 0 Increase in serum calcium in vitamin D deficient CD1 mouse at 5.4 ug/mg, ip after 24 hrs ChEMBL. 17960924
Activity (functional) 0 Increase in serum calcium in vitamin D deficient CD1 mouse at 181.5 ug/mg, ip after 24 hrs ChEMBL. 17960924
Activity (functional) 0 Increase in serum calcium in vitamin D sufficient CD1 mouse at 50 ug/kg, ip ChEMBL. 17960924
Activity (functional) 0 Increase in serum calcium in vitamin D sufficient CD1 mouse at 150 ug/kg, ip ChEMBL. 17960924
Activity (functional) 0 Increase in serum calcium in vitamin D sufficient CD1 mouse at 33.3 ug/kg, ip ChEMBL. 17960924
Activity (functional) 0 Increase in serum calcium in vitamin D sufficient CD1 mouse at 33.3 ug/kg, po ChEMBL. 17960924
Activity (functional) 0 Increase in serum calcium in vitamin D sufficient CD1 mouse at 150 ug/kg, po ChEMBL. 17960924
EC50 (binding) = 1 10^-5M Displacement of 1alpha,25-dihydroxyvitamin from rat recombinant VDR ChEMBL. 17960924
EC50 (binding) = 1 10^-5M Displacement of 1alpha,25-dihydroxyvitamin from rat recombinant VDR ChEMBL. 17960924
EC50 (functional) = 1 10^-6M Induction of differention of human HL60 cells into monocytes by NBT reduction assay ChEMBL. 17960924
EC50 (functional) = 1 10^-6M Induction of differention of human HL60 cells into monocytes by NBT reduction assay ChEMBL. 17960924
Ratio ED50 (binding) > 1000000 Ratio of ED50 for drug to 1alpha,25-dihydroxyvitamin for rat recombinant VDR ChEMBL. 17960924
Ratio ED50 (functional) > 1000 Ratio of ED50 for drug to 1alpha,25-dihydroxyvitamin for HL60 cells differentitaion by NBT reduction assay ChEMBL. 17960924
Ratio ED50 (binding) > 1000000 Ratio of ED50 for drug to 1alpha,25-dihydroxyvitamin for rat recombinant VDR ChEMBL. 17960924

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17960924

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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