Detailed information for compound 321266

Basic information

Technical information
  • TDR Targets ID: 321266
  • Name: 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-m ethylanilino]methyl]phenoxy]phenyl]propanoic acid
  • MW: 544.661 | Formula: C31H32N2O5S
  • H donors: 2 H acceptors: 4 LogP: 5.65 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCc1ccc(cc1)Oc1ccc(cc1)CN(c1cccc(c1C)NS(=O)(=O)C)Cc1ccccc1
  • InChi: 1S/C31H32N2O5S/c1-23-29(32-39(2,36)37)9-6-10-30(23)33(21-25-7-4-3-5-8-25)22-26-13-18-28(19-14-26)38-27-16-11-24(12-17-27)15-20-31(34)35/h3-14,16-19,32H,15,20-22H2,1-2H3,(H,34,35)
  • InChiKey: CXMGOWOOYBXKEU-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methyl-anilino]methyl]phenoxy]phenyl]propanoic acid
  • 3-[4-[4-[[[2-methyl-3-(methylsulfonylamino)phenyl]-(phenylmethyl)amino]methyl]phenoxy]phenyl]propanoic acid
  • 3-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methyl-anilino]methyl]phenoxy]phenyl]propionic acid
  • 3-[4-[4-[[(3-methanesulfonamido-2-methylphenyl)-(phenylmethyl)amino]methyl]phenoxy]phenyl]propanoic acid
  • 3-[4-[4-[[(3-methanesulfonamido-2-methyl-phenyl)-(phenylmethyl)amino]methyl]phenoxy]phenyl]propanoic acid
  • 3-[4-[4-[[benzyl-(3-methanesulfonamido-2-methyl-phenyl)amino]methyl]phenoxy]phenyl]propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Bile acid transporter Starlite/ChEMBL References
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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Bile acid transporter   362 aa 325 aa 27.1 %
Echinococcus granulosus sodium bile acid cotransporter Bile acid transporter   362 aa 314 aa 26.8 %
Echinococcus multilocularis sodium bile acid cotransporter Bile acid transporter   362 aa 308 aa 26.9 %
Echinococcus granulosus sodium bile acid cotransporter Bile acid transporter   362 aa 325 aa 28.3 %
Echinococcus multilocularis sodium bile acid cotransporter Bile acid transporter   362 aa 325 aa 28.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis sodium bile acid cotransporter 0.01 1 1
Echinococcus granulosus sodium bile acid cotransporter 0.01 1 1
Onchocerca volvulus 0.01 1 1
Echinococcus granulosus sodium bile acid cotransporter 0.01 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.01 1 1
Loa Loa (eye worm) hypothetical protein 0.01 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.01 1 1
Echinococcus granulosus sodium bile acid cotransporter 0.01 1 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 1 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.01 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = nM Inhibition of dexamethasone-induced GR-mediated tyrosine amino transferase activity in rat hepatocytes; Not active (>30) ChEMBL. 15261266
IC50 (functional) = 0 nM Inhibition of dexamethasone-induced GR-mediated tyrosine amino transferase activity in rat hepatocytes; Not active (>30) ChEMBL. 15261266
IC50 (functional) = 1.3 nM Inhibition of [3H]-taurocholate uptake in rat hepatocytes ChEMBL. 15261266
IC50 (functional) = 1.3 nM Inhibition of [3H]-taurocholate uptake in rat hepatocytes ChEMBL. 15261266
IC50 (binding) = 34 nM Inhibition of [3H]-dexamethasone binding to glucocorticoid receptor ChEMBL. 15261264
IC50 (binding) = 34 nM Inhibition of [3H]-dexamethasone binding to human glucocorticoid receptor ChEMBL. 15261266
IC50 (binding) = 34 nM Inhibition of [3H]-dexamethasone binding to glucocorticoid receptor ChEMBL. 15261264
IC50 (binding) = 34 nM Inhibition of [3H]-dexamethasone binding to human glucocorticoid receptor ChEMBL. 15261266
IC50 (functional) = 500 nM Inhibition of glucocorticoid receptor dexamethasone response ChEMBL. 15261264
IC50 (functional) = 500 nM Inhibition of glucocorticoid receptor dexamethasone response in reporter gene assay ChEMBL. 15261266
IC50 (functional) = 500 nM Inhibition of glucocorticoid receptor dexamethasone response ChEMBL. 15261264
IC50 (functional) = 500 nM Inhibition of glucocorticoid receptor dexamethasone response in reporter gene assay ChEMBL. 15261266
T1/2 (ADMET) > 30 min Half-life of the compound was determined in rat microsomes ChEMBL. 15261264

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

2 literature references were collected for this gene.

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