Compound Detail
CHEMBL554725
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O=C(O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL554725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGOFOSMLNNTRNP-ZWBOZGNMSA-M |
| Parent Compound | CHEMBL1195513 |
| Active Moiety | CHEMBL1195513 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
482.7
MW (Da)
5.22
ALogP
5
HBA
1
HBD
46.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 CHEMBL216 | IC50 | 9.54 | 9.54 | 0.3 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 9.35 | 9.35 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M1 | IC50 | = | 0.29 | nM | 9.54 | Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cel... | 19653626 |
| Muscarinic acetylcholine receptor M2 | IC50 | = | 0.38 | nM | 9.42 | Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cel... | 19653626 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 0.45 | nM | 9.35 | Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHOK1 cel... | 19653626 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19653626 | 10.1021/jm900132z | Cavia porcellus | 2 |
| 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 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine