Compound Detail
CHEMBL3085497
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C[C@]12CC[C@H](OC[C@@H]3O[C@H](OC[C@@H]4O[C@H](O)C[C@@H](O)[C@H]4O)C[C@@H](O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O
Basic Information
| ChEMBL ID | CHEMBL3085497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APXSWFALEXSAHT-JEWOFEDJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
666.8
MW (Da)
1.31
ALogP
12
HBA
6
HBD
184.6
PSA (Ų)
0.21
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase CHEMBL2095186 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of [3H]ouabain binding to Na/K ATP-ase in dog heart muscle | 1895297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1895297 | 10.1021/jm00113a015 | Sodium/potassium-transporting ATPase | 1 |
Data from ChEMBL 36 via Core Engine