Compound Detail
CHEMBL544627
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Basic Information
| ChEMBL ID | CHEMBL544627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUXXEFFXADJMPK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193254 |
| Active Moiety | CHEMBL1193254 |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
204.2
MW (Da)
0.74
ALogP
4
HBA
3
HBD
64.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.31
Ki 2 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | Ki | = | 46.0 | nM | 7.34 | The compound was evaluated for the binding affinity towards alpha-2 adrenergic r... | 2870187 |
| Adrenergic receptor alpha-2 | IC50 | = | 49.0 | nM | 7.31 | The compound was evaluated for the inhibition of [3H]rauwolscine binding to alph... | 2870187 |
| Adrenergic receptor alpha-1 | Ki | = | 1100.0 | nM | 5.96 | The compound was evaluated for the inhibition of [3H]prazosin binding to alpha-1... | 2870187 |
| Adrenergic receptor alpha-1 | IC50 | = | 4400.0 | nM | 5.36 | The compound was evaluated for the inhibition of [3H]prazosin binding to alpha-1... | 2870187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2870187 | 10.1021/jm00154a006 | Oryctolagus cuniculus | 3 |
| 2870187 | 10.1021/jm00154a006 | Canis familiaris | 3 |
| 2870187 | 10.1021/jm00154a006 | Adrenergic receptor alpha-1 | 3 |
| 2870187 | 10.1021/jm00154a006 | Adrenergic receptor alpha-2 | 3 |
Data from ChEMBL 36 via Core Engine