Detailed information for compound 236095

Basic information

Technical information
  • TDR Targets ID: 236095
  • Name: (8Z)-N-methoxy-1-azabicyclo[2.2.2]octane-8-ca rboximidoyl fluoride
  • MW: 186.227 | Formula: C9H15FN2O
  • H donors: 0 H acceptors: 0 LogP: 1.35 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/N=C(/C1CN2CCC1CC2)\F
  • InChi: 1S/C9H15FN2O/c1-13-11-9(10)8-6-12-4-2-7(8)3-5-12/h7-8H,2-6H2,1H3/b11-9-
  • InChiKey: DNYJYFSXGOMRNZ-LUAWRHEFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3Z)-N-methoxyquinuclidine-3-carboximidoyl fluoride
  • (3Z)-N-methoxy-3-quinuclidinecarboximidoyl fluoride
  • N-methoxy-1-azabicyclo[2.2.2]octane-8-carboximidoyl fluoride
  • N-methoxyquinuclidine-3-carboximidoyl fluoride
  • N-methoxy-3-quinuclidinecarboximidoyl fluoride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Muscarinic acetylcholine 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
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor   466 aa 462 aa 26.8 %
Echinococcus granulosus g protein coupled receptor Muscarinic acetylcholine receptor   466 aa 480 aa 18.5 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Muscarinic acetylcholine receptor   466 aa 461 aa 26.0 %
Onchocerca volvulus Muscarinic acetylcholine receptor   466 aa 472 aa 24.6 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor   466 aa 412 aa 22.6 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 21.1 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 484 aa 24.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor   466 aa 461 aa 23.9 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor   466 aa 497 aa 24.7 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 463 aa 24.2 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor   466 aa 493 aa 34.7 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor   466 aa 510 aa 29.8 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 20.0 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor   466 aa 505 aa 26.9 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor   466 aa 462 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0752 0.9739 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0068 0 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0068 0 0.5
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0493 0.6046 0.5
Loa Loa (eye worm) hypothetical protein 0.0702 0.9025 0.7359

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 34 nM In vitro binding affinity against Muscarinic receptor in rat cerebral cortex using [3H]- oxotremorine-M (OXO-M) using as a radioligand; Value ranges from 23-58 ChEMBL. No reference
IC50 (binding) = 34 nM In vitro affinity evaluated using [3H]- oxotremorine as radioligand in rat cerebral cortex for muscarinic acetylcholine receptor ChEMBL. 9435896
IC50 (binding) = 34 nM In vitro inhibition of oxotremorine-M (OXO-M) binding to muscarinic receptors of rat cerebral cortex ChEMBL. No reference
IC50 (binding) = 34 nM In vitro binding affinity against Muscarinic receptor in rat cerebral cortex using [3H]- oxotremorine-M (OXO-M) using as a radioligand; Value ranges from 23-58 ChEMBL. No reference
IC50 (binding) = 34 nM In vitro affinity evaluated using [3H]- oxotremorine as radioligand in rat cerebral cortex for muscarinic acetylcholine receptor ChEMBL. 9435896
IC50 (binding) = 34 nM In vitro inhibition of oxotremorine-M (OXO-M) binding to muscarinic receptors of rat cerebral cortex ChEMBL. No reference
IC50 (binding) = 2000 nM In vitro inhibition of [3H]-quinuclidinyl benzilate (QNB) binding to muscarinic receptors of rat cerebral cortex ChEMBL. No reference
IC50 (binding) = 2000 nM In vitro inhibition of [3H]-quinuclidinyl benzilate (QNB) binding to muscarinic receptors of rat cerebral cortex ChEMBL. No reference
IC50 (binding) = 2200 nM In vitro binding affinity against Muscarinic receptor in rat cerebral cortex using [3H]- quinuclidinyl benzilate (QNB)using as a radioligand; Value ranges from 2100-2300 ChEMBL. No reference
IC50 (binding) = 2200 nM In vitro affinity evaluated using [3H]- quinuclidinyl benzilate as radioligand in rat cerebral cortex for muscarinic acetylcholine receptor ChEMBL. 9435896
IC50 (binding) = 2200 nM In vitro binding affinity against Muscarinic receptor in rat cerebral cortex using [3H]- quinuclidinyl benzilate (QNB)using as a radioligand; Value ranges from 2100-2300 ChEMBL. No reference
IC50 (binding) = 2200 nM In vitro affinity evaluated using [3H]- quinuclidinyl benzilate as radioligand in rat cerebral cortex for muscarinic acetylcholine receptor ChEMBL. 9435896
Ratio (binding) = 65 Relative affinities compared to oxotremorine-M (OXO-M) and [3H]-quinuclidinyl benzilate (QNB) for muscarinic receptors ChEMBL. No reference
Ratio (binding) = 65 Ratio of IC50 QNB to that of OXO-M was determined ChEMBL. 9435896
Ratio (binding) = 65 Selectivity is the ratio of inhibitory activities against muscarinic receptors, determined using radioligand [3H]-OXO-M and 3[H}-QND ChEMBL. No reference
Ratio (binding) = 65 Selectivity is the ratio of inhibitory activities against muscarinic receptors, determined using radioligand [3H]-OXO-M and 3[H}-QND ChEMBL. No reference
Ratio (binding) = 65 Ratio of IC50 QNB to that of OXO-M was determined ChEMBL. 9435896
Ratio (binding) = 65 Relative affinities compared to oxotremorine-M (OXO-M) and [3H]-quinuclidinyl benzilate (QNB) for muscarinic receptors ChEMBL. No reference

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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