Compound Detail
CHEMBL1482
BETHANECHOL 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL1482 |
| Name | BETHANECHOL |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | NZUPCNDJBJXXRF-UHFFFAOYSA-O |
| Therapeutic | ✓ Yes |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
20
Publications
1
Known Names
3
Indications
Molecular Properties
161.2
MW (Da)
0.18
ALogP
2
HBA
1
HBD
52.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1948 |
| Availability | Prescription |
| Chirality | Racemic |
Indications
Eosinophilic Esophagitis Pancreatic Neoplasms Diabetes Mellitus, Type 2
ATC Classification
N07AB02
bethanechol
Level 1: NERVOUS SYSTEM
Level 2: OTHER NERVOUS SYSTEM DRUGS
Activity Summary
EC50 4 meas. best 6.37
Kd 2 meas. best 5.37
Ki 1 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor CHEMBL2094109 | Ki | 7.01 | 7.01 | 97.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | EC50 | 6.37 | 6.37 | 426.6 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.19 | 6.19 | 645.6 | 1 |
| Muscarinic receptor 2 CHEMBL1075061 | EC50 | 6.0 | 5.925 | 1000.0 | 2 |
| Unchecked CHEMBL612545 | Kd | 5.37 | 5.37 | 4265.8 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL5498 | Kd | 4.9 | 4.9 | 12589.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor | Ki | = | 97.0 | nM | 7.01 | Binding affinity to muscarinic M1/M5 receptor (unknown origin) | 24128660 |
| Muscarinic acetylcholine receptor M3 | EC50 | = | 426.58 | nM | 6.37 | Agonist activity at muscarinic M3 receptor in guinea-pig ileum | 17889543 |
| Unchecked | EC50 | = | 645.65 | nM | 6.19 | Agonist activity at muscarinic M2 receptor in electrically stimulated guinea-pig... | 17889543 |
| Muscarinic receptor 2 | EC50 | = | 1000.0 | nM | 6.0 | Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed a... | 24534538 |
| Muscarinic receptor 2 | EC50 | = | 1412.54 | nM | 5.85 | Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium asse... | 24534538 |
| Unchecked | Kd | = | 4265.8 | nM | 5.37 | Binding affinity to muscarinic M2 receptor in electrically stimulated guinea-pig... | 17889543 |
| Muscarinic acetylcholine receptor M3 | Kd | = | 12589.25 | nM | 4.9 | Binding affinity to muscarinic M3 receptor in guinea-pig ileum | 17889543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22194678 | 10.1371/journal.pcbi.1002310 | Hepatotoxicity | 14 |
| 24534538 | 10.1016/j.ejmech.2014.01.032 | Muscarinic receptor 2 | 4 |
| 17889543 | 10.1016/j.bmc.2007.09.003 | Unchecked | 3 |
| 17889543 | 10.1016/j.bmc.2007.09.003 | Muscarinic acetylcholine receptor M3 | 3 |
| 37468498 | 10.1038/s41467-023-40064-9 | Cannabinoid receptor 1 | 3 |
| 37468498 | 10.1038/s41467-023-40064-9 | Gamma-aminobutyric acid receptor subunit alpha-1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Muscarinic acetylcholine receptor M1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 2A | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 2B | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-2A adrenergic receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Progesterone receptor | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| 26948801 | 10.1016/j.drudis.2016.02.015 | Homo sapiens | 2 |
| 24534538 | 10.1016/j.ejmech.2014.01.032 | Acetylcholine receptor subunit epsilon | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Muscarinic acetylcholine receptor M2 | 2 |
| - | 10.1101/2020.04.21.054387 | SARS-CoV-2 | 1 |
| 22961681 | 10.1124/dmd.112.047068 | Bile salt export pump | 1 |
| 24128660 | 10.1016/j.bmcl.2013.09.023 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 24128660 | 10.1016/j.bmcl.2013.09.023 | Muscarinic acetylcholine receptor | 1 |
Data from ChEMBL 36 via Core Engine