Compound Detail
CHEMBL4063601
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COc1ccc(-c2cn(C[C@H]3CC[C@]4(O)[C@@H]5CC[C@]6(O)C[C@@H](O)C[C@@H](O)[C@]6(CO)[C@H]5[C@H](O)C[C@]34C)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4063601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCQGFTXTJLDTRZ-WQEODSLYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
1.12
ALogP
10
HBA
6
HBD
161.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N+/K+ ATPase alpha-4/beta-1 CHEMBL4106165 | IC50 | 4.82 | 4.82 | 15000.0 | 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 | = | 15000.0 | nM | 4.82 | 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