Compound Detail
CHEMBL550871
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CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3cccc(O)c3)cc2)ccc1C(=O)NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL550871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDVIPJYFOMVESE-PPHZAIPVSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
3.79
ALogP
7
HBA
4
HBD
125.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 10.36 | 10.36 | 0.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7.3 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | - | - | Canis lupus familiaris |
| Cmax | 5.506 | nM | Canis lupus familiaris |
| F | - | % | Canis lupus familiaris |
| t1/2 | - | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.044 | nM | 10.36 | Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO... | 19608416 |
| Beta-1 adrenergic receptor | EC50 | = | 130.0 | nM | 6.89 | Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CH... | 19608416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19608416 | 10.1016/j.bmcl.2009.06.083 | Canis familiaris | 5 |
| 19608416 | 10.1016/j.bmcl.2009.06.083 | Beta-3 adrenergic receptor | 1 |
| 19608416 | 10.1016/j.bmcl.2009.06.083 | Beta-2 adrenergic receptor | 1 |
| 19608416 | 10.1016/j.bmcl.2009.06.083 | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine