Compound Detail
CHEMBL68045
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COc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
Basic Information
| ChEMBL ID | CHEMBL68045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCKATHKWRMKNPK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
2.55
ALogP
7
HBA
2
HBD
102.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 22.0 | nM | 7.66 | Binding affinity towards cloned human alpha-1A adrenergic receptor was determine... | 10841797 |
| Alpha-1D adrenergic receptor | Ki | = | 540.0 | nM | 6.27 | Binding affinity towards cloned human alpha-1D adrenergic receptor was determine... | 10841797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10841797 | 10.1021/jm9905918 | Adrenergic receptors; alpha-1 A & B | 2 |
| 10841797 | 10.1021/jm9905918 | Alpha-1A adrenergic receptor | 1 |
| 10841797 | 10.1021/jm9905918 | Alpha-1B adrenergic receptor | 1 |
| 10841797 | 10.1021/jm9905918 | Alpha-1D adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine