Compound Detail
CHEMBL1900528
TIOTROPIUM 💊 Approved Drug
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💊 Approved Drug
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
Basic Information
| ChEMBL ID | CHEMBL1900528 |
| Name | TIOTROPIUM |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | LERNTVKEWCAPOY-DZZGSBJMSA-N |
| Therapeutic | ✓ Yes |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
18
Publications
3
Known Names
5
Indications
Molecular Properties
392.5
MW (Da)
2.35
ALogP
6
HBA
1
HBD
59.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2004 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Indications
Asthma Pulmonary Disease, Chronic Obstructive Renal Insufficiency Spinal Cord Injuries Bronchitis, Chronic
Activity Summary
Ki 1 meas. best 10.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 10.5 | 10.5 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 135.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 22.87 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.03162 | nM | 10.5 | Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cell... | 25629394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22194678 | 10.1371/journal.pcbi.1002310 | Hepatotoxicity | 14 |
| - | 10.6019/CHEMBL3301361 | ADMET | 7 |
| 25629394 | 10.1021/jm501915g | Cavia porcellus | 7 |
| 23984907 | 10.1021/jm400966v | Solute carrier family 22 member 2 | 2 |
| 23984907 | 10.1021/jm400966v | Solute carrier family 22 member 1 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 37561958 | 10.1021/acs.jmedchem.3c01012 | ADMET | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.1101/2020.04.21.054387 | SARS-CoV-2 | 1 |
| 22961681 | 10.1124/dmd.112.047068 | Bile salt export pump | 1 |
| 26471092 | 10.1016/j.bmcl.2015.10.008 | Muscarinic acetylcholine receptor M3 | 1 |
| 25629394 | 10.1021/jm501915g | Unchecked | 1 |
| 25629394 | 10.1021/jm501915g | Muscarinic acetylcholine receptor M3 | 1 |
| 25629394 | 10.1021/jm501915g | Beta-2 adrenergic receptor | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 22197392 | 10.1016/j.bmcl.2011.12.005 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine