Compound Detail
CHEMBL2203369
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CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([N+](C)(C)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL2203369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBXXCGHADPZTCK-LREQXARBSA-L |
| Parent Compound | CHEMBL2220500 |
| Active Moiety | CHEMBL2220500 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
538.8
MW (Da)
6.05
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.9 | 4.9 | 12680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12680.0 | nM | 4.9 | Inhibition of nAChR-mediated twitch response in mouse hemidiaphragm | 22910136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22910136 | 10.1016/j.ejmech.2012.07.048 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine