Compound Detail
CHEMBL4650755
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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 | CHEMBL4650755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LERNTVKEWCAPOY-VOGVJGKGSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
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 | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.9 | 9.9 | 0.1 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 9.8 | 9.8 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 10.3 | hr | Homo sapiens |
| T1/2 | 22.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.1259 | nM | 9.9 | Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra... | 34142835 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.1585 | nM | 9.8 | Displacement of [3H]-N-methyl Scopolamine Chloride from human M2 receptor membra... | 34142835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34142835 | 10.1021/acs.jmedchem.1c00204 | Muscarinic acetylcholine receptor M3 | 3 |
| 34142835 | 10.1021/acs.jmedchem.1c00204 | Muscarinic acetylcholine receptor M2 | 1 |
| 36067397 | 10.1021/acs.jmedchem.2c01075 | Solute carrier family 22 member 3 | 1 |
Data from ChEMBL 36 via Core Engine