Compound Detail
CHEMBL3355097
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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]7CCO)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3355097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSHQOJIGRNCSBW-IMPULFQBSA-L |
| Parent Compound | CHEMBL3558555 |
| Active Moiety | CHEMBL3558555 |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
845.1
MW (Da)
8.51
ALogP
7
HBA
1
HBD
113.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.5
IC50 2 meas. best 5.38
Ki 1 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 7.5 | 7.5 | 31.6 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.54 | 6.54 | 290.5 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | IC50 | 5.38 | 5.38 | 4168.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 31.62 | nM | 7.5 | Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid... | 25192059 |
| Muscarinic acetylcholine receptor M2 | EC50 | = | 32.0 | nM | 7.5 | Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid... | 25192059 |
| Unchecked | Ki | = | 290.5 | nM | 6.54 | Displacement of [3H]epibatidine from Torpedo californica muscle-type nAChR after... | 25192059 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 4168.69 | nM | 5.38 | Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 ... | 25192059 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 4200.0 | nM | 5.38 | 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