Compound Detail
CHEMBL4067657
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C#CC(O)[C@H]1CC[C@]2(OCOC)[C@@H]3CC[C@]4(O)C[C@@H](OCOC)C[C@H]5OC(C)(C)OC[C@]54[C@H]3[C@H](OCOC)C[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4067657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWFVRNRITRYEHT-KCUWWNPASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
582.7
MW (Da)
2.83
ALogP
10
HBA
2
HBD
114.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N+/K+ ATPase alpha-4/beta-1 CHEMBL4106165 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N+/K+ ATPase alpha-4/beta-1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculoviru... | 29291372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29291372 | 10.1021/acs.jmedchem.7b00925 | N+/K+ ATPase alpha-4/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine