Compound Detail
CHEMBL3337860
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=[N+]([O-])c1ccc(C[N+]23CC[C@@]45c6ccccc6N6[C@@H]7OC=C8C[N+]9(Cc%10ccc([N+](=O)[O-])cc%10)CC[C@]%10%11c%12ccccc%12N([C@@H]%12OCC=C(C2)[C@H](C[C@@H]43)[C@@H]%12[C@H]65)[C@H]%10[C@H]7[C@H]8C[C@@H]%119)cc1.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3337860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHKGBLISPRADIX-RFKPOCFHSA-L |
| Parent Compound | CHEMBL3558367 |
| Active Moiety | CHEMBL3558367 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
843.0
MW (Da)
7.47
ALogP
8
HBA
0
HBD
111.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.47
Ki 1 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 6.47 | 6.47 | 339.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.09 | 6.09 | 820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 339.0 | nM | 6.47 | Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid... | 25192059 |
| Unchecked | Ki | = | 820.0 | nM | 6.09 | Displacement of [3H]epibatidine from Torpedo californica muscle-type nAChR after... | 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