Detailed information for compound 221520

Basic information

Technical information
  • TDR Targets ID: 221520
  • Name: 3-(1-azabicyclo[2.2.2]octan-8-yloxy)-4-pentyl sulfanyl-1,2,5-thiadiazole
  • MW: 313.482 | Formula: C14H23N3OS2
  • H donors: 0 H acceptors: 2 LogP: 3.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCSc1nsnc1OC1CN2CCC1CC2
  • InChi: 1S/C14H23N3OS2/c1-2-3-4-9-19-14-13(15-20-16-14)18-12-10-17-7-5-11(12)6-8-17/h11-12H,2-10H2,1H3
  • InChiKey: SNXKDZFMTKWNNU-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-pentylsulfanyl-4-quinuclidin-3-yloxy-1,2,5-thiadiazole
  • 3-(pentylthio)-4-(3-quinuclidinyloxy)-1,2,5-thiadiazole
  • 3-(amylthio)-4-quinuclidin-3-yloxy-1,2,5-thiadiazole
  • 8-[(4-pentylsulfanyl-1,2,5-thiadiazol-3-yl)oxy]-1-azabicyclo[2.2.2]octane
  • 3-[(4-pentylsulfanyl-1,2,5-thiadiazol-3-yl)oxy]quinuclidine
  • 3-[[4-(pentylthio)-1,2,5-thiadiazol-3-yl]oxy]quinuclidine
  • 3-[[4-(amylthio)-1,2,5-thiadiazol-3-yl]oxy]quinuclidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, muscarinic 1 Starlite/ChEMBL References
Rattus norvegicus Muscarinic acetylcholine receptor M1 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
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans penicillin-binding protein PbpA 0.1887 0.4 0.4101
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.2825 1 0.5
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.2786 0.9753 1
Mycobacterium ulcerans penicillin-binding lipoprotein 0.2786 0.9753 1
Treponema pallidum penicillin-binding protein (pbp-1) 0.2825 1 1
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.2786 0.9753 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) nM Concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1. ChEMBL. 9464368
EC50 (functional) 0 nM Concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1. ChEMBL. 9464368
EC50 (functional) = 135.8 nM Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1. ChEMBL. 9464368
EC50 (functional) = 135.8 nM Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1. ChEMBL. 9464368
EC50 (functional) = 433.3 nM Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1. ChEMBL. 9464368
EC50 (functional) = 433.3 nM Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1. ChEMBL. 9464368
IC50 (binding) = 1.4 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes ChEMBL. 9464368
IC50 (binding) = 1.4 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes ChEMBL. 9464368
IC50 (binding) = 2.7 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-Pirenzepine (Pz) radioligand in rat hippocampus membranes. ChEMBL. 9464368
IC50 (binding) = 2.7 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-Pirenzepine (Pz) radioligand in rat hippocampus membranes. ChEMBL. 9464368
IC50 (binding) = 3.7 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-Pirenzepine (Pz) radioligand in rat hippocampus membranes. ChEMBL. 9464368
IC50 (binding) = 3.7 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-Pirenzepine (Pz) radioligand in rat hippocampus membranes. ChEMBL. 9464368
IC50 (binding) = 4.4 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes ChEMBL. 9464368
IC50 (binding) = 4.4 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes ChEMBL. 9464368
IC50 (binding) = 6.4 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes ChEMBL. 9464368
IC50 (binding) = 6.4 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes ChEMBL. 9464368
IC50 (binding) = 9 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-Pirenzepine (Pz) radioligand in rat hippocampus membranes. ChEMBL. 9464368
IC50 (binding) = 9 nM Binding affinity for muscarinic acetylcholine receptor M1 using [3H]-Pirenzepine (Pz) radioligand in rat hippocampus membranes. ChEMBL. 9464368
Max (functional) = 15.3 % Maximum stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the muscarinic acetylcholine receptor M1 at 100 uM ChEMBL. 9464368
Max (functional) = 15.3 % Maximum stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the muscarinic acetylcholine receptor M1 at 100 uM ChEMBL. 9464368
Max (functional) = 68.9 % Maximum stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the muscarinic acetylcholine receptor M1 at 100 uM ChEMBL. 9464368
Max (functional) = 68.9 % Maximum stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the muscarinic acetylcholine receptor M1 at 100 uM ChEMBL. 9464368
Max (functional) = 76.2 % Maximum stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the muscarinic acetylcholine receptor M1 at 100 uM ChEMBL. 9464368
Max (functional) = 76.2 % Maximum stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the muscarinic acetylcholine receptor M1 at 100 uM ChEMBL. 9464368
Score (functional) = 0 Intraperitoneal dose of 10 mg/Kg was tested for salivation in mice expressed as score. ChEMBL. 9464368
Score (functional) = 0.6 Compound at an intraperitoneal dose of 10 mg/Kg was tested for salivation in mice expressed as score ChEMBL. 9464368
Score (functional) = 1.2 Compound at an intraperitoneal dose of 10 mg/Kg was tested for salivation in mice expressed as score ChEMBL. 9464368
Score (functional) = 0 Intraperitoneal dose of 10 mg/Kg was tested for salivation in mice expressed as score. ChEMBL. 9464368
Score (functional) = 0.6 Compound at an intraperitoneal dose of 10 mg/Kg was tested for salivation in mice expressed as score ChEMBL. 9464368
Score (functional) = 1.2 Compound at an intraperitoneal dose of 10 mg/Kg was tested for salivation in mice expressed as score ChEMBL. 9464368

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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