Compound Detail
CHEMBL457847
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COc1cc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)ccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL457847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGGCGHBFJHUWOQ-UPVQGACJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
451.9
MW (Da)
4.89
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 9.11 | 9.11 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 0.78 | nM | 9.11 | 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 | 2 |
| 18651730 | 10.1021/jm800222k | Beta-3 adrenergic receptor | 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