Compound Detail
CHEMBL3337859
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C=CC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OC=C7C[N+]8(CC=C)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL3337859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITPDHWYERZYIQU-QPFROQJOSA-L |
| Parent Compound | CHEMBL3558417 |
| Active Moiety | CHEMBL3558417 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
652.9
MW (Da)
5.63
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.96
Ki 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL4781 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | EC50 | = | 11.0 | nM | 7.96 | Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid... | 25192059 |
| Unchecked | Ki | = | 1500.0 | nM | 5.82 | 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