Compound Detail
CHEMBL453047
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CC(C)Oc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL453047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVYCDLWTGGHFDH-SIBVEZHUSA-N |
4
Targets
4
Activities
1
Assay Types
14
PK Parameters
8
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
5.09
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.09 | 9.09 | 0.8 | 1 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 8.43 | 8.43 | 3.7 | 1 |
| Canis familiaris CHEMBL373 | EC50 | 8.02 | 8.02 | 9.5 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.11 | 6.11 | 780.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 879.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 134.3 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1803.1 | ng.hr.mL-1 | Macaca mulatta |
| CL | 6.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.5 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 7.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 288.55 | nM | Rattus norvegicus |
| Cmax | 17.07 | nM | Canis lupus familiaris |
| Cmax | 411.03 | nM | Macaca mulatta |
| F | 63.9 | % | Canis lupus familiaris |
| F | 88.2 | % | Macaca mulatta |
| F | 100.0 | ml/min.kg | Rattus norvegicus |
| T1/2 | 14.3 | hr | Canis lupus familiaris |
| T1/2 | 29.0 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.81 | nM | 9.09 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 18553954 |
| Beta-3 adrenergic receptor | EC50 | = | 3.7 | nM | 8.43 | Agonist activity at dog recombinant beta3 adrenergic receptor expressed in CHO c... | 18553954 |
| Canis familiaris | EC50 | = | 9.5 | nM | 8.02 | Inhibition of carbachol-induced increase in intravesical pressure in intraduoden... | 18553954 |
| Beta-1 adrenergic receptor | EC50 | = | 780.0 | nM | 6.11 | Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... | 18553954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18553954 | 10.1021/jm8000345 | Canis familiaris | 8 |
| 18553954 | 10.1021/jm8000345 | Rattus norvegicus | 5 |
| 18553954 | 10.1021/jm8000345 | Rhesus monkey | 5 |
| 18553954 | 10.1021/jm8000345 | Beta-3 adrenergic receptor | 4 |
| 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 | Serum | 1 |
Data from ChEMBL 36 via Core Engine