Compound Detail
CHEMBL3337865
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CC[C@@H]1CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C[C@H]7CC
Basic Information
| ChEMBL ID | CHEMBL3337865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBVQIFPNHGTIQV-NILLWRJDSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.8
MW (Da)
6.29
ALogP
4
HBA
0
HBD
13.0
PSA (Ų)
0.43
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.3
IC50 2 meas. best 5.48
Ki 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 6.3 | 6.3 | 500.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.17 | 6.17 | 668.8 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | IC50 | 5.48 | 5.48 | 3300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 501.19 | nM | 6.3 | Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid... | 25192059 |
| Muscarinic acetylcholine receptor M2 | EC50 | = | 500.0 | nM | 6.3 | Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid... | 25192059 |
| Unchecked | Ki | = | 668.8 | nM | 6.17 | Displacement of [3H]epibatidine from Torpedo californica muscle-type nAChR after... | 25192059 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 3311.31 | nM | 5.48 | Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 ... | 25192059 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 3300.0 | nM | 5.48 | 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