Compound Detail
CHEMBL469045
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C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL469045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPYLDWFDPHRTEG-PAAYLBSLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
360.5
MW (Da)
3.11
ALogP
5
HBA
1
HBD
81.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha-1 CHEMBL4838 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha-1 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of Beagle dog kidney NA+/K+ ATPase alpha 1 by measuring 32P-ATP hydro... | 35580334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 35580334 | 10.1021/acs.jmedchem.2c00347 | ADMET | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 35580334 | 10.1021/acs.jmedchem.2c00347 | Sodium/potassium-transporting ATPase subunit alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine