Compound Detail
CHEMBL3337861
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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]7CCO
Basic Information
| ChEMBL ID | CHEMBL3337861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAVRQLXVMMTXOP-NILLWRJDSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.8
MW (Da)
5.26
ALogP
5
HBA
1
HBD
33.2
PSA (Ų)
0.54
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.39
IC50 2 meas. best 5.66
Ki 1 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.41 | 6.41 | 390.1 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 6.39 | 6.39 | 407.4 | 2 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | IC50 | 5.66 | 5.645 | 2200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 390.1 | nM | 6.41 | Displacement of [3H]epibatidine from Torpedo californica muscle-type nAChR after... | 25192059 |
| Muscarinic acetylcholine receptor M2 | EC50 | = | 407.38 | nM | 6.39 | Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid... | 25192059 |
| Muscarinic acetylcholine receptor M2 | EC50 | = | 410.0 | nM | 6.39 | Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid... | 25192059 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 2200.0 | nM | 5.66 | Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 ... | 25192059 |
| Neuronal acetylcholine receptor subunit alpha-7 | IC50 | = | 2344.23 | nM | 5.63 | 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