Molecule Details
| InChIKey | LERNTVKEWCAPOY-DZZGSBJMSA-N |
|---|---|
| Canonical SMILES | C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 9.67 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB01409 |
|---|---|
| Drug Name | Tiotropium |
| CAS Number | 186691-13-4 |
| Groups | approved investigational |
| ATC Codes | R03AL06 R03BB04 R03BB54 R03AL10 |
| Description | Tiotropium is a long-acting, antimuscarinic bronchodilator used in the management of chronic obstructive pulmonary disease (COPD) and asthma.[A180163,L7084,L7087,L7090,L7093] Tiotropium acts mainly on M3 muscarinic receptors located in the airways to produce smooth muscle relaxation and bronchodilat... |
Categories: Adrenergics, Inhalants Agents producing tachycardia Agents to Treat Airway Disease Alkaloids Anti-Asthmatic Agents Anticholinergic Agents Antimuscarinics Antispasmodics Autonomic Agents Aza Compounds Azabicyclo Compounds Bronchodilator Agents Cholinergic Agents Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates Drugs for Obstructive Airway Diseases Drugs that are Mainly Renally Excreted Muscarinic Antagonists Neurotransmitter Agents Parasympatholytics Peripheral Nervous System Agents Respiratory System Agents Scopolamine Derivatives Tropanes
Cross-references: BindingDB: 50239981 ChEBI: 90960 CHEMBL1900528 ChemSpider: 19618474 Drugs Product Database (DPD): 13057 PDB: 0HK PharmGKB: PA164769056 PubChem:5487427 PubChem:46504448 RxCUI: 69120 Therapeutic Targets Database: DAP000344 Wikipedia: Tiotropium ZINC: ZINC000100008319
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P20309 | CHRM3 | Homo sapiens | Human | PF00001 | 10.8 | Ki | ChEMBL;BindingDB |
| P08912 | CHRM5 | Homo sapiens | Human | PF00001 | 10.0 | Ki | ChEMBL |
| P11229 | CHRM1 | Homo sapiens | Human | PF00001 | 10.0 | IC50 | ChEMBL;BindingDB |
| P08173 | CHRM4 | Homo sapiens | Human | PF00001 | 9.8 | IC50 | ChEMBL |
| P08172 | CHRM2 | Homo sapiens | Human | PF00001 | 9.7 | Ki | ChEMBL;BindingDB |
| P35367 | HRH1 | Homo sapiens | Human | PF00001 | 7.7 | Ki | ChEMBL |
DrugBank Target Actions (9)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P08172 | CHRM2 | Muscarinic acetylcholine receptor M2 | antagonist | targets |
| P08173 | CHRM4 | Muscarinic acetylcholine receptor M4 | antagonist | targets |
| P08912 | CHRM5 | Muscarinic acetylcholine receptor M5 | antagonist | targets |
| P11229 | CHRM1 | Muscarinic acetylcholine receptor M1 | antagonist | targets |
| P20309 | CHRM3 | Muscarinic acetylcholine receptor M3 | antagonist | targets |
| O76082 | O76082 | Organic cation/carnitine transporter 2 | substrate | transporters |
| Q9H015 | Q9H015 | Solute carrier family 22 member 4 | substrate | transporters |