Molecule Details
| InChIKey | JOLJIIDDOBNFHW-UHFFFAOYSA-N |
|---|---|
| Compound Name | Xanomeline |
| Canonical SMILES | CCCCCCOc1nsnc1C1=CCCN(C)C1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 14 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.15 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB15357 |
|---|---|
| Drug Name | Xanomeline |
| CAS Number | 131986-45-3 |
| Groups | approved investigational |
| ATC Codes | nan |
| Description | Schizophrenia is a complex disease involving a number of different neurotransmitters, including serotonin, dopamine, and acetylcholine.[A264509] Positive symptoms (e.g. hallucinations, delusions) have traditionally been attributed to increased dopaminergic activity in mesolimbic pathways, whereas ne... |
Categories: Autonomic Agents Central Nervous System Agents Cholinergic Agents Cholinergic Agonists Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP2B6 Substrates Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (strength unknown) Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Muscarinic Agonists Neurotransmitter Agents P-glycoprotein inhibitors Parasympathomimetics Peripheral Nervous System Agents Sulfur Compounds Thiazoles
Cross-references: BindingDB: 50003359 ChEBI: 10056 CHEMBL21536 ChemSpider: 54797 C11767 PDB: XNO RxCUI: 2694828 Wikipedia: Xanomeline ZINC: ZINC000001532358
Target Activities (14)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P28221 | HTR1D | Homo sapiens | Human | PF00001 | 8.2 | Ki | BindingDB |
| P20309 | CHRM3 | Homo sapiens | Human | PF00001 | 7.9 | Ki | ChEMBL;BindingDB |
| P41595 | HTR2B | Homo sapiens | Human | PF00001 | 7.7 | Ki | ChEMBL;BindingDB |
| P08173 | CHRM4 | Homo sapiens | Human | PF00001 | 7.6 | Ki | ChEMBL;BindingDB |
| P08912 | CHRM5 | Homo sapiens | Human | PF00001 | 7.4 | Ki | ChEMBL;BindingDB |
| P28335 | HTR2C | Homo sapiens | Human | PF00001 | 7.4 | Ki | BindingDB |
| P28222 | HTR1B | Homo sapiens | Human | PF00001 | 7.3 | Ki | BindingDB |
| P11229 | CHRM1 | Homo sapiens | Human | PF00001 | 7.2 | Ki | ChEMBL;BindingDB |
| P28223 | HTR2A | Homo sapiens | Human | PF00001 | 6.9 | Ki | BindingDB |
| P34969 | HTR7 | Homo sapiens | Human | PF00001 | 6.9 | Ki | BindingDB |
| P08172 | CHRM2 | Homo sapiens | Human | PF00001 | 6.7 | Ki | ChEMBL;BindingDB |
| P30939 | HTR1F | Homo sapiens | Human | PF00001 | 6.5 | Ki | BindingDB |
| P35462 | DRD3 | Homo sapiens | Human | PF00001 | 6.4 | Ki | BindingDB |
| P14416 | DRD2 | Homo sapiens | Human | PF00001 | 6.0 | Ki | BindingDB |
DrugBank Target Actions (14)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A4 | inhibitor | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | substrate | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | substrate | enzymes |
| P31513 | P31513 | Flavin-containing monooxygenase 3 | substrate | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | substrate | enzymes |
| Q01740 | Q01740 | Flavin-containing monooxygenase 1 | substrate | enzymes |
| P08172 | CHRM2 | Muscarinic acetylcholine receptor M2 | agonist | targets |
| P08173 | CHRM4 | Muscarinic acetylcholine receptor M4 | agonist | targets |
| P08912 | CHRM5 | Muscarinic acetylcholine receptor M5 | agonist | targets |
| P11229 | CHRM1 | Muscarinic acetylcholine receptor M1 | agonist | targets |
| P20309 | CHRM3 | Muscarinic acetylcholine receptor M3 | agonist | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |