Compound Detail
CHEMBL2068902
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCCCCCCN)CC[C@]12O
Basic Information
| ChEMBL ID | CHEMBL2068902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVNGDHRMTZOFJP-YWBSXBTGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
405.7
MW (Da)
5.42
ALogP
3
HBA
3
HBD
66.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha-1 CHEMBL4838 | IC50 | 5.9 | 5.9 | 1250.0 | 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 | = | 1250.0 | nM | 5.9 | 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