Compound Detail
CHEMBL2069045
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COC(=O)[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)C(C)O5)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2069045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMKABVJVKRUOQR-IUJKIHEXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
3.18
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase CHEMBL2095186 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of [3H]- ouabain binding to digitalis receptor | 8421289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8421289 | 10.1021/jm00053a006 | Sodium/potassium-transporting ATPase | 1 |
Data from ChEMBL 36 via Core Engine