Compound Detail
CHEMBL544765
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Basic Information
| ChEMBL ID | CHEMBL544765 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBJIWCIYGOVCKO-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193371 |
| Active Moiety | CHEMBL1193371 |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
208.3
MW (Da)
3.15
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.75
Ki 2 meas. best 7.17
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 CHEMBL2095158 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 7.17 | 7.17 | 68.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 6.73 | 6.73 | 188.0 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | EC50 | 5.67 | 5.67 | 2113.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-2 | EC50 | = | 18.0 | nM | 7.75 | Tested for its inhibitory activity against alpha-2 adrenoceptor in guinea pig il... | 7914537 |
| Adrenergic receptor alpha-2 | Ki | = | 68.0 | nM | 7.17 | Tested for its binding affinity against alpha-2 receptor in rat brain membrane | 7914537 |
| Adrenergic receptor alpha-1 | Ki | = | 188.0 | nM | 6.73 | Tested for its binding affinity against alpha-1 receptor in rat brain membrane | 7914537 |
| Adrenergic receptor alpha-1 | EC50 | = | 2113.0 | nM | 5.67 | Tested for its inhibitory activity against alpha-1 adrenoceptor in guinea pig il... | 7914537 |
| Alpha-2A adrenergic receptor | IC50 | = | 3000.0 | nM | 5.52 | Tested for its ability to antagonize epinephrine induced primary wave aggregatio... | 7914537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7914537 | 10.1021/jm00041a011 | Adrenergic receptor alpha-1 | 2 |
| 7914537 | 10.1021/jm00041a011 | Adrenergic receptor alpha-2 | 2 |
| 7914537 | 10.1021/jm00041a011 | Alpha-2A adrenergic receptor | 1 |
| 7914537 | 10.1021/jm00041a011 | Adrenergic receptor alpha | 1 |
| 7914537 | 10.1021/jm00041a011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine