Compound Detail
CHEMBL5406336
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C[C@@]12C[C@@]3(O)O[C@H](O1)[C@@]1(COC(=O)c4ccccc4)[C@@H]3C[C@]12O[C@@H]1O[C@H](COS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5406336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWADTSPXFRXHLU-KWLUBBKXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
620.6
MW (Da)
0.06
ALogP
13
HBA
4
HBD
187.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | IC50 | 6.63 | 6.63 | 236.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 | IC50 | = | 236.4 | nM | 6.63 | Inhibition of GRK2 (unknown origin) using CRRREEEEESAAA as substrate measured fo... | 36055000 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36055000 | 10.1016/j.ejmech.2022.114668 | Beta-adrenergic receptor kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine