Molecule Details
| InChIKey | OIPILFWXSMYKGL-UHFFFAOYSA-N |
|---|---|
| Compound Name | Acetylcholine |
| Canonical SMILES | CC(=O)OCC[N+](C)(C)C |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.71 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB03128 |
|---|---|
| Drug Name | Acetylcholine |
| CAS Number | 51-84-3 |
| Groups | approved investigational |
| ATC Codes | S01EB09 |
| Description | A neurotransmitter. Acetylcholine in vertebrates is the major transmitter at neuromuscular junctions, autonomic ganglia, parasympathetic effector junctions, a subset of sympathetic effector junctions, and at many sites in the central nervous system. It is generally not used as an administered drug b... |
Categories: Amines Antiglaucoma Preparations and Miotics Biogenic Amines Cardiovascular Agents Cholinergic Agents Cholinergic Agonists Cholinergic Receptor Agonist Cholinesterase substrates Miotics Neurotransmitter Agents OCT1 substrates Ophthalmologicals Parasympathomimetics Sensory Organs Vasodilating Agents
Cross-references: BindingDB: 10759 ChEBI: 15355 CHEMBL667 ChemSpider: 182 Drugs Product Database (DPD): 4957 Guide to Pharmacology: 294 IUPHAR: 294 C01996 PDB: ACH PharmGKB: PA448031 PubChem:187 PubChem:46504484 RxCUI: 194 Wikipedia: Acetylcholine ZINC: ZINC000003079336
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P43681 | CHRNA4 | Homo sapiens | Human | PF02931 PF02932 | 8.4 | Ki | BindingDB |
| P11229 | CHRM1 | Homo sapiens | Human | PF00001 | 6.9 | IC50 | ChEMBL;BindingDB |
| P08172 | CHRM2 | Homo sapiens | Human | PF00001 | 6.4 | Ki | ChEMBL;BindingDB |
| P36544 | CHRNA7 | Homo sapiens | Human | PF02931 PF02932 | 6.3 | Ki | ChEMBL;BindingDB |
| O60755 | GALR3 | Homo sapiens | Human | PF00001 | 6.2 | IC50 | ChEMBL;BindingDB |
| P08912 | CHRM5 | Homo sapiens | Human | PF00001 | 6.1 | Ki | BindingDB |
DrugBank Target Actions (9)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P06276 | BCHE | Cholinesterase | substrate | enzymes |
| P22303 | ACHE | Acetylcholinesterase | substrate | enzymes |
| P08172 | CHRM2 | Muscarinic acetylcholine receptor M2 | binder | targets |
| P08173 | CHRM4 | Muscarinic acetylcholine receptor M4 | binder | targets |
| P11229 | CHRM1 | Muscarinic acetylcholine receptor M1 | binder | targets |
| P20309 | CHRM3 | Muscarinic acetylcholine receptor M3 | binder | targets |
| P36544 | CHRNA7 | Neuronal acetylcholine receptor subunit alpha-7 | binder | targets |
| O76082 | O76082 | Organic cation/carnitine transporter 2 | inhibitor | transporters |
| O15245 | SLC22A1 | Solute carrier family 22 member 1 | substrate | transporters |