Compound Detail
CHEMBL561870
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O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21.[Br-]
Basic Information
| ChEMBL ID | CHEMBL561870 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFMPQZSMJXCXNI-IJADKNTHSA-M |
| Parent Compound | CHEMBL1197183 |
| Active Moiety | CHEMBL1197183 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
4.52
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 9.2 | 9.2 | 0.6 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | IC50 | 8.97 | 8.97 | 1.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | IC50 | = | 0.63 | nM | 9.2 | Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cel... | 19653626 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 0.71 | nM | 9.15 | Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cel... | 19653626 |
| Muscarinic acetylcholine receptor M2 | IC50 | = | 1.08 | nM | 8.97 | Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cel... | 19653626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19653626 | 10.1021/jm900132z | Muscarinic acetylcholine receptor M1 | 1 |
| 19653626 | 10.1021/jm900132z | Muscarinic acetylcholine receptor M2 | 1 |
| 19653626 | 10.1021/jm900132z | Muscarinic acetylcholine receptor M3 | 1 |
| 19653626 | 10.1021/jm900132z | Cavia porcellus | 1 |
| 19653626 | 10.1021/jm900132z | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine