Compound Detail
CHEMBL273428
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CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL273428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLFVBZIOYZQFHE-QHCPKHFHSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
2.72
ALogP
7
HBA
5
HBD
137.0
PSA (Ų)
0.24
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
EC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 5.0 | nM | 8.3 | Agonist activity towards human Beta-3 adrenergic receptor | 9871717 |
| Beta-1 adrenergic receptor | IC50 | = | 1000.0 | nM | 6.0 | In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocya... | 9871717 |
| Beta-2 adrenergic receptor | IC50 | = | 2000.0 | nM | 5.7 | In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocya... | 9871717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871717 | 10.1016/s0960-894x(98)00170-x | Beta-3 adrenergic receptor | 2 |
| 9871717 | 10.1016/s0960-894x(98)00170-x | Beta-1 adrenergic receptor | 1 |
| 9871717 | 10.1016/s0960-894x(98)00170-x | Beta-2 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine