Detailed information for compound 409329

Basic information

Technical information
  • TDR Targets ID: 409329
  • Name: (1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-eth yl-5,5-difluoro-6-hydroxyoctan-2-yl]-7a-methy l-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethy lidene]-5-(difluoromethyl)-4-methylidenecyclo hexan-1-ol
  • MW: 512.663 | Formula: C30H44F4O2
  • H donors: 2 H acceptors: 2 LogP: 7.08 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(C(CC[C@H](C1=CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)C(F)F)C)(F)F)(CC)O
  • InChi: 1S/C30H44F4O2/c1-6-29(36,7-2)30(33,34)16-14-19(3)25-12-13-26-21(9-8-15-28(25,26)5)10-11-22-17-23(35)18-24(20(22)4)27(31)32/h10-12,19,23-24,26-27,35-36H,4,6-9,13-18H2,1-3,5H3/b21-10+,22-11-/t19-,23-,24+,26+,28-/m1/s1
  • InChiKey: CUKDGTJRZFQGCK-HBXJJCJFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(1R)-5-ethyl-4,4-difluoro-5-hydroxy-1-methyl-heptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(difluoromethyl)-4-methylene-cyclohexanol
  • (1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(1R)-5-ethyl-4,4-difluoro-5-hydroxy-1-methylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(difluoromethyl)-4-methylenecyclohexanol
  • (1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-ethyl-5,5-difluoro-6-hydroxy-octan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(difluoromethyl)-4-methylidene-cyclohexan-1-ol
  • (1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(1R)-5-ethyl-4,4-difluoro-5-hydroxy-1-methyl-heptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(difluoromethyl)-4-methylene-cyclohexan-1-ol
  • (1S,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(1R)-5-ethyl-4,4-difluoro-5-hydroxy-1-methylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-(difluoromethyl)-4-methylene-1-cyclohexanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) 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
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0705 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0705 0.5 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0705 0.5 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0705 0.5 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0705 0.5 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0705 0.5 0.5
Plasmodium vivax RNA helicase-1, putative 0.0705 0.5 0.5
Plasmodium falciparum eukaryotic initiation factor 4A 0.0705 0.5 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0705 0.5 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0705 0.5 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0705 0.5 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0705 0.5 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0705 0.5 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0705 0.5 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0705 0.5 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0705 0.5 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0705 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0705 0.5 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0705 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0705 0.5 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0705 0.5 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0705 0.5 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0705 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 16 % Calcemic activity in Sprague-Dawley rat measured as urinary calcium excretion relative to calcitriol ChEMBL. 17149880
ED50 (binding) = 0.6 nM Activity on human VDR-mediated transcription of osteocalcin VDRE fused to thymidine kinase promoter/growth hormone reporter gene in CV1 cells ChEMBL. 17149880
ED50 (binding) = 0.6 nM Activity on human VDR-mediated transcription of osteocalcin VDRE fused to thymidine kinase promoter/growth hormone reporter gene in CV1 cells ChEMBL. 17149880
ED50 (functional) = 2 nM Antiproliferative activity against murine keratinocytes ChEMBL. 17149880
ED50 (binding) = 4 nM Stabilization of human [35S]VDR against trypsin digestion by protease assay ChEMBL. 17149880
ED50 (binding) = 4 nM Stabilization of human [35S]VDR against trypsin digestion by protease assay ChEMBL. 17149880
IC50 (binding) = 50 nM Displacement of [3H]1,25-dihydroxyvitamin D3 from human VDR by HAP assay ChEMBL. 17149880
IC50 (binding) = 50 nM Displacement of [3H]1,25-dihydroxyvitamin D3 from human VDR by HAP assay ChEMBL. 17149880

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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