Compound Detail
CHEMBL5395432
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COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc4c(c3)OC(C)(C)CC4=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5395432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUDCEFNJOFNWFH-QFIPXVFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
3.81
ALogP
8
HBA
3
HBD
123.2
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | Kd | 5.92 | 5.92 | 1202.3 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 5.51 | 5.51 | 3090.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | Kd | = | 1202.26 | nM | 5.92 | Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells... | 36495629 |
| Beta-2 adrenergic receptor | Kd | = | 3090.3 | nM | 5.51 | Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells... | 36495629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36495629 | 10.1016/j.ejmech.2022.114961 | Beta-1 adrenergic receptor | 1 |
| 36495629 | 10.1016/j.ejmech.2022.114961 | Beta-2 adrenergic receptor | 1 |
| 36495629 | 10.1016/j.ejmech.2022.114961 | Beta-3 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine