Compound Detail
CHEMBL5571651
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Basic Information
| ChEMBL ID | CHEMBL5571651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCCLUPXFWJNMMG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6069893 |
| Active Moiety | CHEMBL6069893 |
1
Targets
2
Activities
1
Assay Types
17
PK Parameters
6
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
1.60
ALogP
6
HBA
4
HBD
100.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 8.77 | 8.77 | 1.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 294.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 306.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 329.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 338.0 | ng.hr.mL-1 | Mus musculus |
| CL | 101.62 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.024 | ug.mL-1 | Mus musculus |
| Cmax | 0.416 | ug.mL-1 | Mus musculus |
| F | 7.65 | % | Mus musculus |
| MRT | 5.92 | hr | Mus musculus |
| MRT | 6.98 | hr | Mus musculus |
| MRT | 2.67 | hr | Mus musculus |
| MRT | 3.43 | hr | Mus musculus |
| T1/2 | 5.21 | hr | Mus musculus |
| T1/2 | 3.77 | hr | Mus musculus |
| Tmax | 5.33 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
| Vd | 44.02 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-1 adrenergic receptor | EC50 | = | 1.698 | nM | 8.77 | Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed ... | 38347756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38347756 | 10.1021/acs.jmedchem.3c02074 | ADMET | 17 |
| 38347756 | 10.1021/acs.jmedchem.3c02074 | Rattus norvegicus | 14 |
| 38347756 | 10.1021/acs.jmedchem.3c02074 | Trachea | 4 |
| 38347756 | 10.1021/acs.jmedchem.3c02074 | Beta-2 adrenergic receptor | 2 |
| 38347756 | 10.1021/acs.jmedchem.3c02074 | Beta-1 adrenergic receptor | 1 |
| 38347756 | 10.1021/acs.jmedchem.3c02074 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine