Detailed information for compound 333536

Basic information

Technical information
  • TDR Targets ID: 333536
  • Name: (5R)-3-thiophen-3-ylspiro[1,3-oxazolidine-5,8 '-1-azabicyclo[2.2.2]octane]-2-one
  • MW: 264.343 | Formula: C13H16N2O2S
  • H donors: 0 H acceptors: 1 LogP: 1.58 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O[C@@]2(CN1c1cscc1)CN1CCC2CC1
  • InChi: 1S/C13H16N2O2S/c16-12-15(11-3-6-18-7-11)9-13(17-12)8-14-4-1-10(13)2-5-14/h3,6-7,10H,1-2,4-5,8-9H2/t13-/m1/s1
  • InChiKey: NWRBWWSZWZNJMP-CYBMUJFWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5R)-3-(3-thienyl)spiro[oxazolidine-5,3'-quinuclidine]-2-one
  • (5R)-3-(3-thienyl)-2-spiro[oxazolidine-5,3'-quinuclidine]one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Neuronal acetylcholine receptor protein alpha-7 subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum IPR006201,Neurotransmitter-gated ion-channel;IPR006029,Neurotransmitter-gated ion-channel transmembrane region,domain-containing Get druggable targets OG5_130932 All targets in OG5_130932
Brugia malayi Cation transporter family protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) Get druggable targets OG5_130932 All targets in OG5_130932
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative Get druggable targets OG5_130932 All targets in OG5_130932
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 33.1 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 497 aa 35.0 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 491 aa 36.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 507 aa 35.3 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 510 aa 36.1 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 527 aa 33.6 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 36.5 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 27.2 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 552 aa 24.3 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 543 aa 27.8 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 515 aa 36.9 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type des-2 homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 530 aa 29.6 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 496 aa 35.5 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 513 aa 35.5 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 475 aa 36.8 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 485 aa 32.6 %
Onchocerca volvulus Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 482 aa 42.9 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 484 aa 34.3 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 488 aa 27.9 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 508 aa 38.6 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 501 aa 32.1 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 486 aa 32.9 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 519 aa 25.6 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 511 aa 36.0 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor protein alpha-7 subunit   502 aa 518 aa 24.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0387 0.0543 0.2203
Schistosoma mansoni CDGSH-type Zn finger-containing protein-like protein 0.0523 0.0795 1
Chlamydia trachomatis protoporphyrinogen oxidase 0.0387 0.0543 0.1038
Loa Loa (eye worm) hypothetical protein 0.0387 0.0543 1
Echinococcus granulosus cdgsh iron sulfur domain containing protein 0.0494 0.074 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0387 0.0543 0.0547
Brugia malayi amine oxidase, flavin-containing family protein 0.0387 0.0543 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0013 0.0236
Brugia malayi hypothetical protein 0.0387 0.0543 1
Toxoplasma gondii chorismate synthase, putative 0.2749 0.4911 1
Onchocerca volvulus 0.021 0.0215 0.3811
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0114 0.0037 0.0309
Onchocerca volvulus 0.0387 0.0543 1
Plasmodium vivax chorismate synthase 0.2749 0.4911 1
Loa Loa (eye worm) hypothetical protein 0.0387 0.0543 1
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0387 0.0543 0.0387
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0292 0.0368 0.0678
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0292 0.0368 0.1438
Mycobacterium ulcerans chorismate synthase 0.2749 0.4911 0.4891
Loa Loa (eye worm) hypothetical protein 0.021 0.0215 0.3957
Trypanosoma cruzi UDP-galactopyranose mutase 0.0387 0.0543 0.5
Loa Loa (eye worm) hypothetical protein 0.0387 0.0543 1
Schistosoma mansoni amine oxidase 0.0387 0.0543 0.6785
Leishmania major UDP-galactopyranose mutase 0.0387 0.0543 0.5
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0312 0.0403 0.7356
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0179 0.0157 0.5
Loa Loa (eye worm) hypothetical protein 0.0387 0.0543 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.5501 1 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0387 0.0543 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0387 0.0543 0.0387
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0387 0.0543 0.0508
Brugia malayi Uncharacterized hematopoietic stem/progenitor cells protein MDS029 0.021 0.0215 0.3811
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0179 0.0157 0.0246
Schistosoma mansoni 3-dehydroquinate synthase 0.0114 0.0037 0.0315
Brugia malayi SWIRM domain containing protein 0.0387 0.0543 1
Loa Loa (eye worm) hypothetical protein 0.0387 0.0543 1
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.1355 0.2334 1
Chlamydia trachomatis chorismate synthase 0.2749 0.4911 1
Plasmodium falciparum chorismate synthase 0.2749 0.4911 1
Mycobacterium ulcerans oxidoreductase 0.0387 0.0543 0.0508
Loa Loa (eye worm) hypothetical protein 0.0132 0.0071 0.1304
Loa Loa (eye worm) hypothetical protein 0.0245 0.0281 0.5171
Loa Loa (eye worm) hypothetical protein 0.0387 0.0543 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0179 0.0157 0.5
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.1355 0.2334 0.2483
Mycobacterium tuberculosis Possible oxidoreductase 0.0387 0.0543 0.0547
Mycobacterium ulcerans dehydrogenase 0.0387 0.0543 0.0508
Mycobacterium ulcerans monoamine oxidase 0.0387 0.0543 0.0508
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0387 0.0543 0.6785
Schistosoma mansoni amine oxidase 0.0387 0.0543 0.6785
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.5113 0.9284 1
Echinococcus multilocularis cdgsh iron sulfur domain containing protein 0.0494 0.074 1
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0179 0.0157 0.012
Loa Loa (eye worm) hypothetical protein 0.0101 0.0013 0.0236
Schistosoma mansoni hypothetical protein 0.0523 0.0795 1
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0292 0.0368 0.0332
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0387 0.0543 0.6785

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 1000 nmol/L Inhibition of [125I]-alpha-Bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7 ChEMBL. 15801858
IC50 (binding) > 1000 nmol/L Inhibition of [125I]-alpha-Bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7 ChEMBL. 15801858

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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