Compound Detail
CHEMBL374867
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CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCC3)c12
Basic Information
| ChEMBL ID | CHEMBL374867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJPFFQXHOWOXMX-DEOSSOPVSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
4.16
ALogP
8
HBA
4
HBD
144.5
PSA (Ų)
0.18
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.0 | 8.0 | 10.1 | 1 |
| Beta-3 adrenergic receptor CHEMBL4031 | EC50 | 7.54 | 7.54 | 28.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 112.0 | ng.hr.mL-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 10.1 | nM | 8.0 | Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... | 16931005 |
| Beta-3 adrenergic receptor | EC50 | = | 28.7 | nM | 7.54 | 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 | Rattus norvegicus | 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 |
Data from ChEMBL 36 via Core Engine