Compound Detail
CHEMBL498305
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Basic Information
| ChEMBL ID | CHEMBL498305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLYWAKPAFSZPAL-HKUYNNGSSA-N |
2
Targets
2
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
375.9
MW (Da)
2.98
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 902.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 177.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 52.6 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 74.76 | nM | Rattus norvegicus |
| Cmax | 246.11 | nM | Canis lupus familiaris |
| F | 83.2 | % | Canis lupus familiaris |
| F | 60.0 | % | Rattus norvegicus |
| T1/2 | 3.8 | hr | Canis lupus familiaris |
| T1/2 | 1.18 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 39.0 | nM | 7.41 | Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... | 18651730 |
| Beta-1 adrenergic receptor | EC50 | = | 1500.0 | nM | 5.82 | Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cel... | 18651730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18651730 | 10.1021/jm800222k | Canis familiaris | 7 |
| 18651730 | 10.1021/jm800222k | Rattus norvegicus | 5 |
| 18651730 | 10.1021/jm800222k | Unchecked | 1 |
| 18651730 | 10.1021/jm800222k | Beta-3 adrenergic receptor | 1 |
| 18651730 | 10.1021/jm800222k | Beta-1 adrenergic receptor | 1 |
| 18651730 | 10.1021/jm800222k | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine