Compound Detail
CHEMBL122757
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Basic Information
| ChEMBL ID | CHEMBL122757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDQNCKWPRIQWGX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.1
MW (Da)
3.74
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 6.75 | 6.75 | 177.8 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Ki | 6.74 | 6.74 | 182.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Ki | = | 0.302 | nM | 9.52 | Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by ... | 8809159 |
| Thromboxane A2 receptor | Ki | = | 177.83 | nM | 6.75 | Binding affinity for human Platelet Thromboxane A2 / Prostaglandin (TP), by radi... | 8809159 |
| Beta-1 adrenergic receptor | Ki | = | 181.97 | nM | 6.74 | Binding affinity for human Beta-1 adrenergic receptor expressed in CHO cells by ... | 8809159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8809159 | 10.1021/jm960208o | Beta-2 adrenergic receptor | 2 |
| 8809159 | 10.1021/jm960208o | Thromboxane A2 receptor | 2 |
| 8809159 | 10.1021/jm960208o | Beta-1 adrenergic receptor | 1 |
| 8809159 | 10.1021/jm960208o | Adrenergic receptor beta; ADRB1 & ADRB2 | 1 |
Data from ChEMBL 36 via Core Engine