Compound Detail
CHEMBL2069118
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C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](/C=C/C(=O)O)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2069118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZDBIEDZOXKPKW-XNBGPIFASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
2.61
ALogP
7
HBA
5
HBD
136.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha-1 CHEMBL4838 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha-1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of [3H]ouabain binding to Digitalis receptor in dog heart microsomes | 9154966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9154966 | 10.1021/jm960880l | Sodium/potassium-transporting ATPase subunit alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine