Compound Detail
CHEMBL503209
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COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL503209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVBZNYMDBPDLIU-AVRDEDQJSA-N |
2
Targets
2
Activities
1
Assay Types
15
PK Parameters
8
Publications
0
Known Names
Molecular Properties
468.9
MW (Da)
4.41
ALogP
6
HBA
3
HBD
100.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.44 | 8.44 | 3.6 | 1 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 7.34 | 7.34 | 46.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 313.0 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 860.1 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1937.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 15.7 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 349.72 | nM | Rattus norvegicus |
| Cmax | 137.33 | nM | Canis lupus familiaris |
| Cmax | 125.82 | nM | Macaca mulatta |
| F | 28.8 | % | Macaca mulatta |
| F | 76.8 | % | Canis lupus familiaris |
| F | 27.3 | % | Rattus norvegicus |
| T1/2 | 8.2 | hr | Macaca mulatta |
| T1/2 | 5.9 | hr | Canis lupus familiaris |
| T1/2 | 15.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 3.6 | nM | 8.44 | Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... | 18651730 |
| Beta-3 adrenergic receptor | EC50 | = | 46.0 | nM | 7.34 | Agonist activity at dog beta3 adrenergic receptor expressed in CHO cells assesse... | 18651730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18651730 | 10.1021/jm800222k | Canis familiaris | 8 |
| 18651730 | 10.1021/jm800222k | Rattus norvegicus | 5 |
| 18651730 | 10.1021/jm800222k | Rhesus monkey | 5 |
| 18651730 | 10.1021/jm800222k | Beta-3 adrenergic receptor | 3 |
| 18651730 | 10.1021/jm800222k | Unchecked | 2 |
| 18651730 | 10.1021/jm800222k | Beta-1 adrenergic receptor | 1 |
| 18651730 | 10.1021/jm800222k | Beta-2 adrenergic receptor | 1 |
| 18651730 | 10.1021/jm800222k | Serum | 1 |
Data from ChEMBL 36 via Core Engine