Compound Detail
CHEMBL5557954
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Basic Information
| ChEMBL ID | CHEMBL5557954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQFHLQVMYGAKOM-SANMLTNESA-N |
1
Targets
3
Activities
3
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
3.99
ALogP
6
HBA
2
HBD
72.2
PSA (Ų)
0.26
QED
0
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.33
Kd 1 meas. best 9.1
Ki 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 9.1 | 9.1 | 0.8 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Kd | = | 0.7943 | nM | 9.1 | Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293... | 38952152 |
| Beta-2 adrenergic receptor | Ki | = | 1.288 | nM | 8.89 | Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293... | 38952152 |
| Beta-2 adrenergic receptor | IC50 | = | 4.677 | nM | 8.33 | 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 | 6 |
Data from ChEMBL 36 via Core Engine