Compound Detail
CHEMBL3085578
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CC(O)[C@H]1CC[C@@]2(O)[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3085578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOTMUZAAVBPQAN-NOWLILMASA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
336.5
MW (Da)
3.50
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase CHEMBL2095186 | IC50 | 5.22 | 5.205 | 6000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase | IC50 | = | 6000.0 | nM | 5.22 | Compound is evaluated for inhibition of specific binding of [3H]ouabain to membr... | 2754717 |
| Sodium/potassium-transporting ATPase | IC50 | = | 6400.0 | nM | 5.19 | Inhibition of [3H]ouabain binding to Na/K ATP-ase in dog heart muscle | 1895297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2754717 | 10.1021/jm00128a047 | Sodium/potassium-transporting ATPase | 1 |
| 1895297 | 10.1021/jm00113a015 | Sodium/potassium-transporting ATPase | 1 |
Data from ChEMBL 36 via Core Engine