Compound Detail
CHEMBL3355098
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CC[C@@H]1C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(Cc8ccc([N+](=O)[O-])cc8)C[C@H]7CC)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3355098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVXHMIHJDZFVNO-IMPULFQBSA-L |
| Parent Compound | CHEMBL3558556 |
| Active Moiety | CHEMBL3558556 |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
829.1
MW (Da)
9.54
ALogP
6
HBA
0
HBD
92.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.31
IC50 2 meas. best 4.68
Ki 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 7.31 | 7.31 | 49.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.09 | 7.09 | 81.9 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | IC50 | 4.68 | 4.675 | 21000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 48.98 | nM | 7.31 | Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid... | 25192059 |
| Muscarinic acetylcholine receptor M2 | EC50 | = | 49.0 | nM | 7.31 | Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid... | 25192059 |
| Unchecked | Ki | = | 81.9 | nM | 7.09 | Displacement of [3H]epibatidine from Torpedo californica muscle-type nAChR after... | 25192059 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 21000.0 | nM | 4.68 | Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 ... | 25192059 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 21379.62 | nM | 4.67 | Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 ... | 25192059 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25192059 | 10.1021/np500259j | Muscarinic acetylcholine receptor M2 | 2 |
| 25192059 | 10.1021/np500259j | Neuronal acetylcholine receptor subunit alpha-7 | 2 |
| 25192059 | 10.1021/np500259j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine