Compound Detail
CHEMBL5416424
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COc1ccc(S(=O)(=O)NCCCCNC[C@H](O)COc2ccc3c(c2)OC(C)(C)CC3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5416424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFSIEBDSBBTMDU-SFHVURJKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
2.53
ALogP
8
HBA
3
HBD
123.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 6.07 | 6.07 | 851.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | Kd | = | 851.14 | nM | 6.07 | 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