Detailed information for compound 319977

Basic information

Technical information
  • TDR Targets ID: 319977
  • Name: N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxo oxan-2-yl]methoxy]phenoxy]phenyl]methyl]amino ]-2-methylphenyl]methanesulfonamide
  • MW: 616.724 | Formula: C34H36N2O7S
  • H donors: 2 H acceptors: 4 LogP: 5.27 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1C[C@@H](COc2ccc(cc2)Oc2ccc(cc2)CN(c2cccc(c2C)NS(=O)(=O)C)Cc2ccccc2)OC(=O)C1
  • InChi: 1S/C34H36N2O7S/c1-24-32(35-44(2,39)40)9-6-10-33(24)36(21-25-7-4-3-5-8-25)22-26-11-13-29(14-12-26)42-30-17-15-28(16-18-30)41-23-31-19-27(37)20-34(38)43-31/h3-18,27,31,35,37H,19-23H2,1-2H3/t27-,31+/m1/s1
  • InChiKey: ZOQHEGMUYRVWSJ-JOMNFKBKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]methoxy]phenoxy]phenyl]methyl]amino]-2-methyl-phenyl]methanesulfonamide
  • N-[3-[benzyl-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxo-2-tetrahydropyranyl]methoxy]phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
  • N-[3-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxo-oxan-2-yl]methoxy]phenoxy]phenyl]methyl-(phenylmethyl)amino]-2-methyl-phenyl]methanesulfonamide
  • N-[3-[benzyl-[4-[4-[[(2S,4R)-4-hydroxy-6-keto-tetrahydropyran-2-yl]methoxy]phenoxy]benzyl]amino]-2-methyl-phenyl]methanesulfonamide
  • N-[3-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]methoxy]phenoxy]phenyl]methyl-(phenylmethyl)amino]-2-methylphenyl]methanesulfonamide
  • N-[3-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]methoxy]phenoxy]phenyl]methyl-(phenylmethyl)amino]-2-methyl-phenyl]methanesulfonamide
  • N-[3-[[4-[4-[[(2S,4R)-4-hydroxy-6-oxo-2-tetrahydropyranyl]methoxy]phenoxy]phenyl]methyl-(phenylmethyl)amino]-2-methylphenyl]methanesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi CHE-14 protein 0.1049 0.4096 0.4096
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1196 0.4672 0.5
Echinococcus multilocularis protein patched 0.1049 0.4096 0.4096
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1049 0.4096 0.4096
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.2549 1 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.1049 0.4096 0.4096
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.2549 1 1
Loa Loa (eye worm) hypothetical protein 0.2549 1 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2549 1 0.5
Echinococcus multilocularis protein dispatched 1 0.1049 0.4096 0.4096
Loa Loa (eye worm) hypothetical protein 0.1049 0.4096 0.4096
Onchocerca volvulus 0.0009 0 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.2549 1 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.1049 0.4096 0.4096
Onchocerca volvulus Protein ultraspiracle homolog 0.0009 0 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1049 0.4096 0.4096
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1196 0.4672 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0009 0 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.2549 1 1
Echinococcus multilocularis sterol regulatory element binding protein 0.1049 0.4096 0.4096
Schistosoma mansoni patched 1 0.1049 0.4096 0.4096
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1196 0.4672 1
Echinococcus granulosus Niemann Pick C1 protein 0.1049 0.4096 0.4096
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2549 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1196 0.4672 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.2549 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0009 0 0.5
Echinococcus granulosus Protein patched homolog 1 0.1049 0.4096 0.4096
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.2549 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.1 nM Inhibition of [3H]-dexamethasone binding to human glucocorticoid receptor ChEMBL. 15261265
IC50 (binding) = 2.1 nM Inhibition of [3H]-dexamethasone binding to human glucocorticoid receptor ChEMBL. 15261265
IC50 (functional) = 440 nM Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity ChEMBL. 15261265
IC50 (functional) = 440 nM Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity ChEMBL. 15261265
IC50 (functional) > 30 uM Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes ChEMBL. 15261265
IC50 (functional) > 30 uM Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes ChEMBL. 15261265

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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