Compound Detail
CHEMBL4545504
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COc1ccc(CCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)cc1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4545504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUKABHYBAAHQKR-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4596068 |
| Active Moiety | CHEMBL4596068 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
4.72
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 9.04 | 9.04 | 0.9 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.11 | 8.11 | 7.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 0.91 | nM | 9.04 | Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubat... | 31204225 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 7.8 | nM | 8.11 | Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubat... | 31204225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31204225 | 10.1016/j.bmc.2019.06.016 | Muscarinic acetylcholine receptor M3 | 1 |
| 31204225 | 10.1016/j.bmc.2019.06.016 | Muscarinic acetylcholine receptor M2 | 1 |
Data from ChEMBL 36 via Core Engine