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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL7303
CHEMBL7303
Compound Name ARECOLINE
ChEMBL Synonyms ARECOLINE HYDROBROMIDE
Max Phase 0
Trade Names
Molecular Formula C8H13NO2

Additional synonyms for CHEMBL7303 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)C1=CCCN(C)C1
Standard InChI InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2 ...
Download InChI
Standard InChI Key HJJPJSXJAXAIPN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL7303

Molecule Features

CHEMBL7303 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ARECOLINE
The Cochrane Collaboration ARECOLINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL7303. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.969
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.961
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.844
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.779

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.942
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.939
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.876
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.822

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
155.2 155.0946 0.42 1 29.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.84 -.2 -.78 0 11 0.51

Structural Alerts

There are 3 structural alerts for CHEMBL7303. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HJJPJSXJAXAIPN-UHFFFAOYSA-N
PubChem SID: 104171107 SID: 11110758 SID: 11110759 SID: 124879235 SID: 144203630 SID: 170466659 SID: 26755647 SID: 90341790
Wikipedia Arecoline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL7303



ACToR 63-75-2
BindingDB 46858
ChEBI 2814
DrugBank DB04365
eMolecules 1934018
EPA CompTox Dashboard DTXSID3022617
FDA SRS 4ALN5933BH
Guide to Pharmacology 296
Human Metabolome Database HMDB0030353
IBM Patent System 12E0531F6DEE0613C38F4A6CF3FD7F72
KEGG Ligand C10129
LINCS LSM-15214
Mcule MCULE-7085698770
Metabolights MTBLC2814
Nikkaji J4.830E
NMRShiftDB 10024286
PubChem 2230
PubChem: Thomson Pharma 15219310
SureChEMBL SCHEMBL44065
ZINC ZINC000052541469

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/HJJPJSXJAXAIPN-UHFFFAOYSA-N spacer
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