Compound Detail
CHEMBL497453
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O=C(O)COc1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL497453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQHRITAIBBBODG-ZCYQVOJMSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
451.9
MW (Da)
4.65
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.24 | 8.24 | 5.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 197.2 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 8.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 48.24 | nM | Canis lupus familiaris |
| F | 48.0 | % | Canis lupus familiaris |
| T1/2 | 1.9 | 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 | = | 5.8 | nM | 8.24 | Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... | 18651730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18651730 | 10.1021/jm800222k | Canis familiaris | 7 |
| 18651730 | 10.1021/jm800222k | Beta-3 adrenergic receptor | 2 |
| 18651730 | 10.1021/jm800222k | Unchecked | 1 |
| 18651730 | 10.1021/jm800222k | Beta-1 adrenergic receptor | 1 |
| 18651730 | 10.1021/jm800222k | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine