Compound Detail
CHEMBL221188
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CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CC3)c12
Basic Information
| ChEMBL ID | CHEMBL221188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYTAWHRFZVJYPT-QHCPKHFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
559.7
MW (Da)
3.77
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 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.27 | 8.27 | 5.4 | 1 |
| Beta-3 adrenergic receptor CHEMBL4031 | EC50 | 8.17 | 8.17 | 6.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 5.4 | nM | 8.27 | Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... | 16931005 |
| Beta-3 adrenergic receptor | EC50 | = | 6.8 | nM | 8.17 | 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