Compound Detail
CHEMBL3337857
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C[N+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]
Basic Information
| ChEMBL ID | CHEMBL3337857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAMHUVZCGJSLHZ-BNPBCFNTSA-L |
| Parent Compound | CHEMBL3558415 |
| Active Moiety | CHEMBL3558415 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
614.8
MW (Da)
4.36
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.02
Ki 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 7.02 | 7.02 | 96.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 14.0 | nM | 7.85 | Displacement of [3H]epibatidine from Torpedo californica muscle-type nAChR after... | 25192059 |
| Muscarinic acetylcholine receptor M2 | EC50 | = | 96.0 | nM | 7.02 | Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid... | 25192059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25192059 | 10.1021/np500259j | Muscarinic acetylcholine receptor M2 | 1 |
| 25192059 | 10.1021/np500259j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine