Compound Detail
CHEMBL13068
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CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL13068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNPBFUYIIHKFLC-DEOSSOPVSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
3.36
ALogP
7
HBA
5
HBD
137.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.35
EC50 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.92 | 8.92 | 1.2 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 1.2 | nM | 8.92 | Agonist activity towards human Beta-3 adrenergic receptor | 9871717 |
| Beta-2 adrenergic receptor | IC50 | = | 450.0 | nM | 6.35 | In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocya... | 9871717 |
| Beta-1 adrenergic receptor | IC50 | = | 730.0 | nM | 6.14 | In vitro affinity at Beta-1 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