Compound Detail
CHEMBL456352
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COc1cc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2cccc(Cl)c2)CC3)cc(C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL456352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HELINHYFLXXSFF-OFVILXPXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
467.9
MW (Da)
5.02
ALogP
5
HBA
3
HBD
88.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.28 | 8.28 | 5.3 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 6.05 | 6.05 | 890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 5.3 | nM | 8.28 | Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... | 18651730 |
| Beta-1 adrenergic receptor | EC50 | = | 890.0 | nM | 6.05 | Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cel... | 18651730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18651730 | 10.1021/jm800222k | Beta-3 adrenergic receptor | 2 |
| 18651730 | 10.1021/jm800222k | Canis familiaris | 2 |
| 18651730 | 10.1021/jm800222k | Beta-1 adrenergic receptor | 1 |
| 18651730 | 10.1021/jm800222k | Unchecked | 1 |
| 18651730 | 10.1021/jm800222k | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine