Compound Detail
CHEMBL384560
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CCn1c(=O)[nH]c2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
Basic Information
| ChEMBL ID | CHEMBL384560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUDGCOWUVGYAJW-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
2.99
ALogP
8
HBA
4
HBD
144.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 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 | 5.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 5.2 | nM | 8.28 | Agonist activity at human beta3 adrenergic receptor expressed in CHO cells asses... | 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