Detailed information for compound 217596

Basic information

Technical information
  • TDR Targets ID: 217596
  • Name: 3-(3-bromofuran-2-yl)-1-azabicyclo[2.2.2]oct- 2-ene
  • MW: 254.123 | Formula: C11H12BrNO
  • H donors: 0 H acceptors: 0 LogP: 2.2 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccoc1C1=CN2CCC1CC2
  • InChi: 1S/C11H12BrNO/c12-10-3-6-14-11(10)9-7-13-4-1-8(9)2-5-13/h3,6-8H,1-2,4-5H2
  • InChiKey: XFBTXTHJTCSANR-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(3-bromo-2-furyl)-1-azabicyclo[2.2.2]oct-2-ene

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, muscarinic 4 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi flavodoxin family protein 0.0085 0.6543 0.5896
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0085 0.6543 0.2992
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0108 1 1
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0108 1 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0085 0.6543 0.5896
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0108 1 1
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0108 1 1
Trypanosoma cruzi folylpolyglutamate synthetase 0.0108 1 1
Leishmania major p450 reductase, putative 0.0085 0.6543 0.2992
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0108 1 1
Leishmania major folylpolyglutamate synthetase 0.0108 1 1
Brugia malayi FAD binding domain containing protein 0.0085 0.6543 0.5896
Giardia lamblia Nitric oxide synthase, inducible 0.0076 0.5066 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0053 0.1575 0.1575
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0108 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0085 0.6543 0.5896
Schistosoma mansoni cytochrome P450 reductase 0.0085 0.6543 0.6543
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0085 0.6543 0.5896
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0108 1 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0085 0.6543 0.2992
Schistosoma mansoni folylpolyglutamate synthase 0.0108 1 1
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0108 1 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0108 1 1
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0108 1 1
Chlamydia trachomatis sulfite reductase 0.0053 0.1575 0.5
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0108 1 0.5
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.6543 0.5896
Giardia lamblia Hypothetical protein 0.0076 0.5066 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0085 0.6543 0.5896
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0108 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0085 0.6543 0.5896
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0108 1 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0043 0.0099 0.0099
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0108 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0085 0.6543 0.2992
Loa Loa (eye worm) FolC protein 0.0108 1 1

Activities

Activity type Activity value Assay description Source Reference
KB (functional) = 215 nM Functional activity on isolated guinea pig urinary bladder strips using carbachol agonist for Muscarinic acetylcholine receptors ChEMBL. 9371246
Kb (functional) = 215 nM Functional activity on isolated guinea pig urinary bladder strips using carbachol agonist for Muscarinic acetylcholine receptors ChEMBL. 9371246
Ki (binding) = 140 nM Ability of compound to displace (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB from Muscarinic acetylcholine receptors in cerebral cortex from Guinea Pig. ChEMBL. 9371246
Ki (binding) = 140 nM Ability of compound to displace (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB from Muscarinic acetylcholine receptors in cerebral cortex from Guinea Pig. ChEMBL. 9371246
Ki (binding) = 210 nM Ability of compound to displace (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB from Muscarinic acetylcholine receptors in the heart from Guinea Pig. ChEMBL. 9371246
Ki (binding) = 210 nM Ability of compound to displace (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB from Muscarinic acetylcholine receptors in the heart from Guinea Pig. ChEMBL. 9371246
Ki (binding) = 390 nM Affinity for Muscarinic acetylcholine receptors in urinary bladder from Guinea Pig by (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB displacement. ChEMBL. 9371246
Ki (binding) = 390 nM Affinity for Muscarinic acetylcholine receptors in urinary bladder from Guinea Pig by (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB displacement. ChEMBL. 9371246
Ki (binding) = 420 nM Ability of compound to displace (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB from Muscarinic acetylcholine receptors in the parotid gland from Guinea Pig. ChEMBL. 9371246
Ki (binding) = 420 nM Ability of compound to displace (-)-[3H]-3-Quinuclidinyl benzilate (-)-[3H]-QNB from Muscarinic acetylcholine receptors in the parotid gland from Guinea Pig. ChEMBL. 9371246

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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