Compound Detail
CHEMBL2203361
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C[C@]12CC[C@H]([N+]3(C)CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H]([N+]3(C)CCOCC3)C[C@@H]12.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL2203361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFIFAKRJDUDYKY-LUIYZANDSA-L |
| Parent Compound | CHEMBL2220366 |
| Active Moiety | CHEMBL2220366 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
476.8
MW (Da)
3.69
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.41 | 4.41 | 38930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 38930.0 | nM | 4.41 | 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 | 1 |
Data from ChEMBL 36 via Core Engine