Compound Detail
CHEMBL386016
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Cn1c(=O)[nH]c2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
Basic Information
| ChEMBL ID | CHEMBL386016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWFZVCAHTKYRFD-IBGZPJMESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
2.50
ALogP
8
HBA
4
HBD
144.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.15 | 8.15 | 7.1 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 8.06 | 8.06 | 8.7 | 1 |
| Beta-3 adrenergic receptor CHEMBL4031 | EC50 | 7.61 | 7.61 | 24.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 7.1 | nM | 8.15 | Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... | 16931005 |
| Beta-1 adrenergic receptor | EC50 | = | 8.7 | nM | 8.06 | Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells asse... | 16931005 |
| Beta-3 adrenergic receptor | EC50 | = | 24.5 | nM | 7.61 | Agonist activity at rat beta-3 adrenergic receptor expressed in CHO cells assess... | 16931005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16931005 | 10.1016/j.bmcl.2006.08.010 | Beta-3 adrenergic receptor | 4 |
| 16931005 | 10.1016/j.bmcl.2006.08.010 | Beta-2 adrenergic receptor | 2 |
| 16931005 | 10.1016/j.bmcl.2006.08.010 | Beta-1 adrenergic receptor | 2 |
| 16931005 | 10.1016/j.bmcl.2006.08.010 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine