Detailed information for compound 252067

Basic information

Technical information
  • TDR Targets ID: 252067
  • Name: 5-[(1Z)-1-(1-azabicyclo[2.2.2]octan-3-ylidene )ethyl]-3-methyl-1,2-oxazole
  • MW: 218.295 | Formula: C13H18N2O
  • H donors: 0 H acceptors: 1 LogP: 1.85 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=C\1/CN2CCC1CC2)/c1onc(c1)C
  • InChi: 1S/C13H18N2O/c1-9-7-13(16-14-9)10(2)12-8-15-5-3-11(12)4-6-15/h7,11H,3-6,8H2,1-2H3/b12-10+
  • InChiKey: WXVPGWDUSKNVGB-ZRDIBKRKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-methyl-5-[(1Z)-1-quinuclidin-3-ylideneethyl]isoxazole
  • 3-methyl-5-[(1Z)-1-(3-quinuclidinylidene)ethyl]isoxazole
  • (3Z)-3-[1-(3-methyl-1,2-oxazol-5-yl)ethylidene]-1-azabicyclo[2.2.2]octane
  • (3Z)-3-[1-(3-methylisoxazol-5-yl)ethylidene]quinuclidine
  • (3Z)-3-[1-(3-methyl-5-isoxazolyl)ethylidene]quinuclidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neuronal acetylcholine receptor Starlite/ChEMBL References
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
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor   452 aa 460 aa 38.9 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 462 aa 36.6 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor   452 aa 506 aa 38.1 %
Echinococcus multilocularis glycine receptor subunit alpha 1 Neuronal acetylcholine receptor   452 aa 377 aa 22.5 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor   452 aa 497 aa 37.4 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor   452 aa 458 aa 34.7 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor   452 aa 485 aa 34.2 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor   452 aa 497 aa 37.2 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor   452 aa 476 aa 32.6 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 504 aa 36.7 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor   452 aa 384 aa 41.1 %
Echinococcus granulosus alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 20.0 %
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit Neuronal acetylcholine receptor   452 aa 458 aa 33.0 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 463 aa 34.8 %
Onchocerca volvulus Muscarinic acetylcholine receptor   466 aa 472 aa 24.6 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor   452 aa 364 aa 27.7 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Neuronal acetylcholine receptor   452 aa 441 aa 34.9 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 463 aa 24.2 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor   452 aa 458 aa 40.2 %
Loa Loa (eye worm) TYRA-2 protein Muscarinic acetylcholine receptor   466 aa 497 aa 24.7 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Muscarinic acetylcholine receptor   466 aa 505 aa 26.9 %
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor   452 aa 487 aa 33.7 %
Schistosoma japonicum Octopamine receptor, putative Muscarinic acetylcholine receptor   466 aa 462 aa 26.8 %
Brugia malayi Cation transporter family protein Neuronal acetylcholine receptor   452 aa 472 aa 33.9 %
Schistosoma mansoni growth hormone secretagogue receptor Muscarinic acetylcholine receptor   466 aa 462 aa 19.9 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor   452 aa 504 aa 40.7 %
Schistosoma japonicum Octopamine receptor 1, putative Muscarinic acetylcholine receptor   466 aa 412 aa 22.6 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 478 aa 29.7 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor   452 aa 485 aa 34.8 %
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor   452 aa 387 aa 31.8 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor   452 aa 495 aa 39.0 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Muscarinic acetylcholine receptor   466 aa 461 aa 23.9 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 372 aa 20.7 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor   452 aa 467 aa 28.5 %
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit Neuronal acetylcholine receptor   452 aa 473 aa 35.7 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor   452 aa 471 aa 40.1 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor   452 aa 387 aa 31.5 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 434 aa 34.3 %
Schistosoma mansoni biogenic amine receptor Muscarinic acetylcholine receptor   466 aa 484 aa 24.4 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor   452 aa 444 aa 33.3 %
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit Neuronal acetylcholine receptor   452 aa 459 aa 32.2 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor   452 aa 493 aa 39.8 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 471 aa 35.0 %
Echinococcus multilocularis alpha 1A adrenergic receptor Muscarinic acetylcholine receptor   466 aa 459 aa 21.1 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor   452 aa 373 aa 32.4 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor   452 aa 370 aa 34.3 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor   452 aa 471 aa 35.9 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Muscarinic acetylcholine receptor   466 aa 493 aa 34.7 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 463 aa 34.8 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein Neuronal acetylcholine receptor   452 aa 483 aa 21.9 %
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 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Muscarinic acetylcholine receptor   466 aa 510 aa 29.8 %
Onchocerca volvulus Neuronal acetylcholine receptor   452 aa 460 aa 38.7 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor   452 aa 471 aa 40.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0076 0.0784 0.0784
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0076 0.0784 0.0784
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0076 0.0784 0.3066
Schistosoma mansoni nAChR subunit 0.0076 0.0784 0.3066
Leishmania major C-8 sterol isomerase-like protein 0.0387 0.7752 1
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0076 0.0784 0.3066
Echinococcus granulosus glycine receptor subunit alpha 1 0.0076 0.0784 0.3066
Echinococcus granulosus NADP binding domain 0.0155 0.2558 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Onchocerca volvulus Putative nachr subunit 0.0076 0.0784 0.18
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0076 0.0784 0.3066
Echinococcus granulosus glycine receptor subunit alpha 1 0.0076 0.0784 0.3066
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0076 0.0784 0.3066
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0076 0.0784 0.3066
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0076 0.0784 0.0784
Entamoeba histolytica hypothetical protein 0.0041 0 0.5
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0076 0.0784 0.0784
Loa Loa (eye worm) hypothetical protein 0.0387 0.7752 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0076 0.0784 0.0784
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0076 0.0784 0.0784
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0076 0.0784 0.0784
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0076 0.0784 0.3066
Brugia malayi Cation transporter family protein 0.0076 0.0784 0.0784
Trypanosoma brucei C-8 sterol isomerase, putative 0.0387 0.7752 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Onchocerca volvulus 0.0152 0.2481 0.5692
Schistosoma mansoni nAChR subunit 0.0076 0.0784 0.3066
Schistosoma mansoni nAChR subunit 0.0076 0.0784 0.3066
Brugia malayi Cation transporter family protein 0.0152 0.2481 0.2481
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Loa Loa (eye worm) hypothetical protein 0.0117 0.1696 0.2188
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0076 0.0784 0.3066
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0076 0.0784 0.0784
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.3718 0.4797
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0076 0.0784 0.3066
Onchocerca volvulus 0.0076 0.0784 0.18
Brugia malayi Cation transporter family protein 0.0076 0.0784 0.0784
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0076 0.0784 0.3066
Onchocerca volvulus 0.0076 0.0784 0.18
Onchocerca volvulus 0.0076 0.0784 0.18
Loa Loa (eye worm) hypothetical protein 0.0152 0.2481 0.32
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0076 0.0784 0.1012
Schistosoma mansoni nAChR subunit 0.0076 0.0784 0.3066
Onchocerca volvulus 0.0236 0.4358 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0152 0.2481 0.9696
Echinococcus granulosus glycine receptor subunit beta 0.0076 0.0784 0.3066
Loa Loa (eye worm) dihydropteridine reductase-PC 0.0155 0.2558 0.3301
Onchocerca volvulus 0.0152 0.2481 0.5692
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0076 0.0784 0.3066
Trichomonas vaginalis set domain proteins, putative 0.0236 0.4358 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0076 0.0784 0.0784
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Echinococcus multilocularis glycine receptor subunit beta 0.0076 0.0784 0.3066
Loa Loa (eye worm) hypothetical protein 0.0198 0.3514 0.4533
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0076 0.0784 0.3066
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0076 0.0784 0.0784
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0076 0.0784 0.3066
Echinococcus granulosus glycine receptor subunit beta 0.0076 0.0784 0.3066
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0076 0.0784 0.0784
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0076 0.0784 0.3066
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0076 0.0784 0.3066
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0152 0.2481 0.9696
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Schistosoma mansoni dihydropteridine reductase 0.0155 0.2558 1
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0076 0.0784 0.1012
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0076 0.0784 0.3066
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Loa Loa (eye worm) ACC-1 protein 0.0076 0.0784 0.1012
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0076 0.0784 0.0784
Brugia malayi excitatory GABA receptor EXP-1A 0.0076 0.0784 0.0784
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0076 0.0784 0.3066
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Echinococcus multilocularis nAChR subunit 0.0076 0.0784 0.3066
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Brugia malayi dihydropteridine reductase-like 0.0155 0.2558 0.2558
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0076 0.0784 0.1012
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0387 0.7752 1
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0076 0.0784 0.0784
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0076 0.0784 0.1012
Onchocerca volvulus 0.0152 0.2481 0.5692
Brugia malayi Pre-SET motif family protein 0.0207 0.3718 0.3718
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0076 0.0784 0.3066
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0076 0.0784 0.0784
Schistosoma mansoni nAChR subunit 0.0076 0.0784 0.3066
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0076 0.0784 0.3066
Echinococcus granulosus glycine receptor subunit alpha 1 0.0076 0.0784 0.3066
Loa Loa (eye worm) ACC-1 protein 0.0076 0.0784 0.1012
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0076 0.0784 0.3066
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0076 0.0784 0.3066
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0076 0.0784 0.0784
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0076 0.0784 0.1012
Echinococcus granulosus nAChR subunit 0.0076 0.0784 0.3066
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0076 0.0784 0.3066
Loa Loa (eye worm) LGC-31 protein 0.0076 0.0784 0.1012
Toxoplasma gondii 6,7-dihydropteridine reductase 0.0155 0.2558 0.5
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0076 0.0784 0.1012
Schistosoma mansoni nAChR subunit 0.0076 0.0784 0.3066
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0076 0.0784 0.0784
Echinococcus multilocularis glycine receptor subunit beta 0.0076 0.0784 0.3066
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0076 0.0784 0.3066
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0387 0.7752 0.7752
Echinococcus multilocularis NAD(P) binding domain 0.0155 0.2558 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012
Schistosoma mansoni nAChR subunit 0.0076 0.0784 0.3066
Loa Loa (eye worm) hypothetical protein 0.0152 0.2481 0.32
Loa Loa (eye worm) hypothetical protein 0.0076 0.0784 0.1012

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 715 nM In vitro displacement of [3H]-methylcarbamylcholine from nicotinic acetylcholine receptor in rat brain cortex ChEMBL. 10585207
IC50 (binding) = 715 nM In vitro displacement of [3H]-methylcarbamylcholine from nicotinic acetylcholine receptor in rat brain cortex ChEMBL. 10585207
IC50 (binding) = 2263 nM In vitro displacement of [3H]-oxotremorine-M from muscarinic acetylcholine receptor in rat brain cortex ChEMBL. 10585207
IC50 (binding) = 2263 nM In vitro displacement of [3H]-oxotremorine-M from muscarinic acetylcholine receptor in rat brain cortex ChEMBL. 10585207
Selectivity (binding) = 3.2 Ratio of IC50 values for displacing [3H]-MCC to [3H]-OXO-M ChEMBL. 10585207

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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