Compound Detail
CHEMBL554416
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Basic Information
| ChEMBL ID | CHEMBL554416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPLCUMGTKWCTIH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1195368 |
| Active Moiety | CHEMBL1195368 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
281.4
MW (Da)
1.28
ALogP
5
HBA
2
HBD
70.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 6.08 | 6.08 | 831.8 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 5.86 | 5.86 | 1380.4 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 5.66 | 5.66 | 2187.8 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 5.58 | 5.58 | 2630.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 831.76 | nM | 6.08 | Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... | 12014961 |
| Alpha-1D adrenergic receptor | Ki | = | 1380.38 | nM | 5.86 | Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding... | 12014961 |
| Alpha-1A adrenergic receptor | Ki | = | 2187.76 | nM | 5.66 | Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... | 12014961 |
| Alpha-2C adrenergic receptor | Ki | = | 2630.27 | nM | 5.58 | Affinity to human Alpha-2C adrenergic receptor determined by radioligand binding... | 12014961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12014961 | 10.1021/jm000542r | Alpha-1A adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-1B adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-1D adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-2A adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-2C adrenergic receptor | 3 |
| 12014961 | 10.1021/jm000542r | Alpha-2B adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine