Compound Detail
CHEMBL4539799
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O=C(OC1C[N+]2(CCCc3ccc(Br)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4539799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQEYACYDEGWAAF-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4598363 |
| Active Moiety | CHEMBL4598363 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
535.5
MW (Da)
5.47
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.59 | 8.59 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 1.6 | nM | 8.8 | Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubat... | 31204225 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 2.6 | nM | 8.59 | 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