Compound Detail
CHEMBL68601
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CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)CC1
Basic Information
| ChEMBL ID | CHEMBL68601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBIKMYNJCCYRFA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
577.1
MW (Da)
3.84
ALogP
7
HBA
2
HBD
102.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.02 | 9.02 | 0.9 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.22 | 6.22 | 606.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor | Ki | = | 0.95 | nM | 9.02 | Binding affinity towards cloned human alpha-1A adrenergic receptor was determine... | 10841797 |
| Alpha-1D adrenergic receptor | Ki | = | 55.0 | nM | 7.26 | Binding affinity towards cloned human alpha-1D adrenergic receptor was determine... | 10841797 |
| Alpha-1B adrenergic receptor | Ki | = | 606.0 | nM | 6.22 | Binding affinity towards cloned human alpha-1B 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