Compound Detail
CHEMBL33399
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Basic Information
| ChEMBL ID | CHEMBL33399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBSXHCBRJMLUOW-WLRWDXFRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.2
MW (Da)
3.67
ALogP
5
HBA
5
HBD
101.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.09
IC50 1 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL4031 | EC50 | 7.09 | 7.09 | 81.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL3754 | IC50 | 5.59 | 5.59 | 2570.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 81.28 | nM | 7.09 | Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to p... | 11311067 |
| Beta-2 adrenergic receptor | IC50 | = | 2570.4 | nM | 5.59 | Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to p... | 11311067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11311067 | 10.1021/jm000455z | Beta-3 adrenergic receptor | 2 |
| 11311067 | 10.1021/jm000455z | Unchecked | 2 |
| 11311067 | 10.1021/jm000455z | Beta-1 adrenergic receptor | 1 |
| 11311067 | 10.1021/jm000455z | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine