Compound Detail
CHEMBL5564461
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C=CCc1ccccc1OC[C@@H](O)CNCCc1cn(CCCc2ccc(OC[C@@H](O)CNC(C)C)cc2)nn1
Basic Information
| ChEMBL ID | CHEMBL5564461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVWAJFBUPIRHDC-VMPREFPWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
551.7
MW (Da)
2.95
ALogP
9
HBA
4
HBD
113.7
PSA (Ų)
0.13
QED
1
Ro5 Violations
20
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | IC50 | = | 10.0 | nM | 8.0 | Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell m... | 38952152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38952152 | 10.1021/acs.jmedchem.4c00578 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine