Compound Detail
CHEMBL3140030
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C[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3140030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZCOQTDXKCNBEE-RGGMIXCSSA-N |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
318.4
MW (Da)
1.06
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 9.86 | 9.2425 | 0.1 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 51.6 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.138 | nM | 9.86 | Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(3-(1-(4-(1-(2-... | 32233403 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.5888 | nM | 9.23 | Displacement of 4-(2-((1E,3E)-5-((E)-1-(6-((3,5-Bis((2-(3-(1-(4-(1-(2-oxo-2-(11-... | 32233403 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 1.122 | nM | 8.95 | Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(4-(4-(1-(2-oxo... | 32233403 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 1.175 | nM | 8.93 | Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(4-(4-(1-(2-oxo... | 32233403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36067397 | 10.1021/acs.jmedchem.2c01075 | Solute carrier family 22 member 3 | 6 |
| 32233403 | 10.1021/acs.jmedchem.9b02172 | Muscarinic acetylcholine receptor M2 | 4 |
| 33606526 | 10.1021/acs.jmedchem.0c02047 | POU domain, class 2, transcription factor 1 | 3 |
| 33606526 | 10.1021/acs.jmedchem.0c02047 | Unchecked | 1 |
| 36067397 | 10.1021/acs.jmedchem.2c01075 | POU domain, class 2, transcription factor 2 | 1 |
| 36067397 | 10.1021/acs.jmedchem.2c01075 | POU domain, class 2, transcription factor 1 | 1 |
| 36067397 | 10.1021/acs.jmedchem.2c01075 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine