Compound Detail
CHEMBL453048
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Basic Information
| ChEMBL ID | CHEMBL453048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAYKLYYVFBMQAJ-SIBVEZHUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
5.09
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.37 | 9.37 | 0.4 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.16 | 6.16 | 690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.43 | nM | 9.37 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 18553954 |
| Beta-1 adrenergic receptor | EC50 | = | 690.0 | nM | 6.16 | Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... | 18553954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18553954 | 10.1021/jm8000345 | Beta-3 adrenergic receptor | 2 |
| 18553954 | 10.1021/jm8000345 | Unchecked | 2 |
| 18553954 | 10.1021/jm8000345 | Beta-1 adrenergic receptor | 1 |
| 18553954 | 10.1021/jm8000345 | Beta-2 adrenergic receptor | 1 |
| 18553954 | 10.1021/jm8000345 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine