Detailed information for compound 445297

Basic information

Technical information
  • TDR Targets ID: 445297
  • Name: (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-y l) N-benzyl-N-thiophen-3-ylcarbamate bromide
  • MW: 451.42 | Formula: C21H27BrN2O2S
  • H donors: 0 H acceptors: 1 LogP: 5.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(c1cscc1)Cc1ccccc1)OC1CC2CCC(C1)[N+]2(C)C.[Br-]
  • InChi: 1S/C21H27N2O2S.BrH/c1-23(2)18-8-9-19(23)13-20(12-18)25-21(24)22(17-10-11-26-15-17)14-16-6-4-3-5-7-16;/h3-7,10-11,15,18-20H,8-9,12-14H2,1-2H3;1H/q+1;/p-1
  • InChiKey: NMIFIVWWEXIONJ-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

  • (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-benzyl-N-(3-thienyl)carbamate bromide
  • N-benzyl-N-(3-thienyl)carbamic acid (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester bromide
  • (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(phenylmethyl)-N-thiophen-3-yl-carbamate bromide

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) hypothetical protein 0.5588 1 1
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.5588 1 0.5
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.5588 1 0.5
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.5588 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 25 % Effect on metacholine-induced bronchoconstriction in mouse assessed as bronchoprotection at 5 ug after 24 hrs ChEMBL. 17911022
Activity (functional) = 80 % Effect on metacholine-induced bronchoconstriction in mouse assessed as bronchoprotection at 5 ug after 5 hrs ChEMBL. 17911022
Activity (functional) = 85 % Effect on metacholine-induced bronchoconstriction in mouse assessed as bronchoprotection at 5 ug after 15 mins ChEMBL. 17911022
IC50 (functional) = 2 nM Antagonist activity at cloned muscarinic M3 receptor expressed in CHO cells by measuring calcium mobilization ChEMBL. 17911022
IC50 (functional) = 2.1 nM Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells by measuring calcium mobilization ChEMBL. 17911022
IC50 (functional) = 10.9 nM Antagonist activity at cloned muscarinic M2 receptor expressed in CHO cells by measuring calcium mobilization ChEMBL. 17911022
Ratio IC50 (binding) = 1 Selectivity for cloned muscarinic M3 receptor over cloned muscarinic M1 receptor ChEMBL. 17911022
Ratio IC50 (binding) = 5.5 Selectivity for cloned muscarinic M3 receptor over cloned muscarinic M2 receptor ChEMBL. 17911022

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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