Detailed information for compound 348192

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.598 | Formula: C28H36N2O2
  • H donors: 2 H acceptors: 1 LogP: 5.06 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CN1CCC[C@@H]1[C@@H](CNC(Cc1ccc2c(c1)cccc2)(C)C)O
  • InChi: 1S/C28H36N2O2/c1-28(2,18-21-13-14-23-9-4-5-10-24(23)16-21)29-19-27(31)26-12-7-15-30(26)20-22-8-6-11-25(17-22)32-3/h4-6,8-11,13-14,16-17,26-27,29,31H,7,12,15,18-20H2,1-3H3/t26-,27-/m1/s1
  • InChiKey: FSGXGDDEFDQJGN-KAYWLYCHSA-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
Homo sapiens calcium-sensing receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Metabotropic glutamate receptor 7 precursor, putative Get druggable targets OG5_127276 All targets in OG5_127276
Schistosoma japonicum Metabotropic glutamate receptor 7 precursor, putative Get druggable targets OG5_127276 All targets in OG5_127276
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127276 All targets in OG5_127276
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
Loa Loa (eye worm) hypothetical protein 0.003 0.0133 0.0138
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.003 0.0133 0.0046
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.003 0.0133 0.0138
Brugia malayi Nuclear hormone receptor family member nhr-31 0.003 0.0133 0.0011
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.003 0.0133 0.0355
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0138 0.2424 1
Brugia malayi ecdysteroid receptor 0.003 0.0133 0.0011
Brugia malayi nuclear hormone receptor 0.003 0.0133 0.0011
Brugia malayi Nuclear hormone receptor family member nhr-3 0.003 0.0133 0.0011
Brugia malayi Nuclear hormone receptor family member nhr-41 0.003 0.0133 0.0011
Loa Loa (eye worm) hypothetical protein 0.003 0.0133 0.0138
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.003 0.0133 0.0046
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0477 0.9659 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.003 0.0133 0.0138
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0122 0.2082 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.003 0.0133 0.0054
Loa Loa (eye worm) steroid hormone receptor 0.003 0.0133 0.0138
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.003 0.0133 0.0054
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0133 0.0011
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.003 0.0133 0.0054
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.003 0.0133 0.0355
Schistosoma mansoni retinoid-x-receptor (RXR) 0.003 0.0133 0.0355
Loa Loa (eye worm) hypothetical protein 0.003 0.0133 0.0138
Loa Loa (eye worm) hypothetical protein 0.0463 0.9354 0.9685
Echinococcus granulosus FTZ F1 alpha 0.003 0.0133 0.0046
Schistosoma mansoni coup transcription factor 0.003 0.0133 0.0355
Schistosoma mansoni steroid hormone receptor ad4bp 0.003 0.0133 0.0355
Brugia malayi Nuclear hormone receptor family member nhr-40 0.003 0.0133 0.0011
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.003 0.0133 0.0138
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.0133 0.0046
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.003 0.0133 0.0138
Brugia malayi steroid hormone receptor 0.003 0.0133 0.0011
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.0133 0.0054
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0133 0.0011
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0133 0.0011
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.003 0.0133 0.0046
Schistosoma mansoni thyroid hormone receptor 0.003 0.0133 0.0355
Echinococcus multilocularis thyroid hormone receptor alpha 0.003 0.0133 0.0054
Echinococcus multilocularis FTZ F1 alpha 0.003 0.0133 0.0054
Loa Loa (eye worm) hypothetical protein 0.003 0.0133 0.0138
Schistosoma mansoni retinoic acid receptor RXR 0.0138 0.2424 0.6459
Echinococcus granulosus ecdysone induced protein 78C 0.003 0.0133 0.0046
Brugia malayi Nuclear hormone receptor family member nhr-1 0.003 0.0133 0.0011
Loa Loa (eye worm) hypothetical protein 0.003 0.0133 0.0138
Loa Loa (eye worm) hypothetical protein 0.003 0.0133 0.0138
Schistosoma mansoni Tr4/Tr2 (homologue) 0.003 0.0133 0.0355
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.003 0.0133 0.0355
Brugia malayi Steroid receptor seven-up type 2 0.003 0.0133 0.0011
Brugia malayi photoreceptor-specific nuclear receptor 0.003 0.0133 0.0011
Loa Loa (eye worm) hypothetical protein 0.003 0.0133 0.0138
Echinococcus multilocularis ecdysone induced protein 78C 0.003 0.0133 0.0054
Loa Loa (eye worm) hypothetical protein 0.003 0.0123 0.0127
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0133 0.0011
Schistosoma mansoni metabotropic glutamate receptor 0.02 0.3752 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.003 0.0133 0.0138
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0133 0.0011
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.0133 0.0054
Schistosoma mansoni thyroid hormone receptor 0.003 0.0133 0.0355
Brugia malayi Nuclear hormone receptor family member nhr-14 0.003 0.0133 0.0011
Schistosoma mansoni RAR-like nuclear receptor 0.003 0.0133 0.0355
Schistosoma mansoni nuclear hormone receptor 0.003 0.0133 0.0355
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.003 0.0133 0.0046
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0133 0.0011
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.003 0.0133 0.0138
Brugia malayi Nuclear hormone receptor family member nhr-49 0.003 0.0133 0.0011
Brugia malayi nuclear hormone receptor 0.0477 0.9659 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0133 0.0138
Brugia malayi nuclear receptor NHR-88 0.003 0.0133 0.0011
Brugia malayi Nuclear hormone receptor-like 1 0.003 0.0133 0.0011
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.003 0.0133 0.0355
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.003 0.0133 0.0138
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.003 0.0133 0.0054
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.0133 0.0046

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.19 uM Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR ChEMBL. 16216508
IC50 (functional) = 1.19 uM Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR ChEMBL. 16216508

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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