Compound Detail
CHEMBL2068981
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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=O)CC[C@]12O
Basic Information
| ChEMBL ID | CHEMBL2068981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYTKTHXGDZMUAY-UYGJGQANSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
320.5
MW (Da)
3.32
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.96
IC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Sodium/potassium-transporting ATPase subunit alpha-1 CHEMBL4838 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 11000.0 | nM | 4.96 | Concentration producing 50% of the maximal increase in the force of contraction ... | 10882359 |
| Sodium/potassium-transporting ATPase subunit alpha-1 | IC50 | = | 25000.0 | nM | 4.6 | In vitro inhibitory concentration against dog kidney Na+,K+-ATPase | 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 |
Data from ChEMBL 36 via Core Engine