Compound Detail
CHEMBL2069050
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C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H]3COC(=O)C3)CC[C@]12O
Basic Information
| ChEMBL ID | CHEMBL2069050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIQHGVTXALCNSM-JPQRNQGVSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
376.5
MW (Da)
3.68
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.8 | 5.19 | 1584.9 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1584.89 | nM | 5.8 | Displacement of [3H]ouabain binding from Na+,K+ -ATPase receptor isolated from d... | - |
| Unchecked | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of rat brain (Na+,K+)ATPase incubated for 10 mins followed by Kcl add... | 222907 |
| Unchecked | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of rat brain (Na+,K+)ATPase in presence of appropriate Mg2+ and Na+ | 222907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 222907 | 10.1021/jm00191a014 | Unchecked | 2 |
| - | 10.1016/S0960-894X(97)00039-5 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine