Compound Detail
CHEMBL551272
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CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccc(O)cc3)cc2)ccc1C(=O)NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL551272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RORJDCFUMCDAJV-PPHZAIPVSA-N |
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
5
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 4 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.8 | 9.8 | 0.2 | 2 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.54 | 6.54 | 290.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 117.4 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 7.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 44.05 | nM | Canis lupus familiaris |
| F | 56.0 | % | Canis lupus familiaris |
| T1/2 | 6.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.16 | nM | 9.8 | Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO... | 19608416 |
| Beta-3 adrenergic receptor | EC50 | = | 0.16 | nM | 9.8 | Agonist activity at human adrenergic beta3 receptor by radioligand binding assay | 21615150 |
| Beta-3 adrenergic receptor | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at dog recombinant adrenergic beta3 receptor expressed in CHO c... | 19608416 |
| Beta-1 adrenergic receptor | EC50 | = | 290.0 | nM | 6.54 | 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 | 7 |
| 19608416 | 10.1016/j.bmcl.2009.06.083 | Beta-3 adrenergic receptor | 2 |
| 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 |
| 21615150 | 10.1021/jm200371q | Beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine