Compound Detail
CHEMBL248548
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COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL248548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAPFLIWIGPTUPT-FGZHOGPDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
3.26
ALogP
7
HBA
4
HBD
117.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | Ki | = | 25.0 | nM | 7.6 | Displacement of [125I]iodocyanopindolol from cloned human adrenergic beta-3 rece... | 17533126 |
| Beta-2 adrenergic receptor | Ki | = | 1500.0 | nM | 5.82 | Displacement of [125I]iodocyanopindolol from human cloned adrenergic beta-2 rece... | 17533126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17533126 | 10.1016/j.bmcl.2007.05.030 | Beta-3 adrenergic receptor | 2 |
| 17533126 | 10.1016/j.bmcl.2007.05.030 | Beta-1 adrenergic receptor | 2 |
| 17533126 | 10.1016/j.bmcl.2007.05.030 | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine