Compound Detail
CHEMBL453322
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CC(C)COc1cc(-c2ccc(C[C@@H](C)NC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL453322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLZGQNPTJAAVJS-IBVKSMDESA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
5.34
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 10.39 | 10.39 | 0.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.2 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 44.5 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 39.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 0.4 | % | Canis lupus familiaris |
| T1/2 | 17.7 | 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 | = | 0.041 | nM | 10.39 | Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... | 18553954 |
| Beta-1 adrenergic receptor | EC50 | = | 130.0 | nM | 6.89 | 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 | 7 |
| 18553954 | 10.1021/jm8000345 | Beta-3 adrenergic receptor | 2 |
| 18553954 | 10.1021/jm8000345 | Unchecked | 2 |
| 18553954 | 10.1021/jm8000345 | Beta-1 adrenergic receptor | 1 |
| 18553954 | 10.1021/jm8000345 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine