Compound Detail
CHEMBL2068890
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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=C/C=O)CC[C@]12O
Basic Information
| ChEMBL ID | CHEMBL2068890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTQBTHBGZSRFFJ-XHPRKXLUSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
346.5
MW (Da)
3.88
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
EC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Potassium-transporting ATPase alpha chain 2 CHEMBL2933 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Sodium/potassium-transporting ATPase subunit alpha-1 CHEMBL4838 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Potassium-transporting ATPase alpha chain 2 | IC50 | = | 60.0 | nM | 7.22 | Compound was evaluated for its ability to inhibit the specific [3H]-ouabain bind... | 9685243 |
| Sodium/potassium-transporting ATPase subunit alpha-1 | IC50 | = | 250.0 | nM | 6.6 | In vitro inhibitory concentration against dog kidney Na+,K+-ATPase | 10882359 |
| Cavia porcellus | EC50 | = | 4000.0 | nM | 5.4 | Concentration producing 50% of the maximal increase in the force of contraction ... | 10882359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10882359 | 10.1021/jm990627w | Unchecked | 2 |
| 10882359 | 10.1021/jm990627w | Sodium/potassium-transporting ATPase subunit alpha-1 | 1 |
| 10882359 | 10.1021/jm990627w | Cavia porcellus | 1 |
| 9685243 | 10.1021/jm980108d | Potassium-transporting ATPase alpha chain 2 | 1 |
Data from ChEMBL 36 via Core Engine