Compound Detail
CHEMBL2068887
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](/C=C/C=N/OCCN)CC[C@]12O
Basic Information
| ChEMBL ID | CHEMBL2068887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHVKYSPGICHFOW-VSICNCOUSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
404.6
MW (Da)
3.64
ALogP
5
HBA
3
HBD
88.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.3
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase CHEMBL2095186 | IC50 | 7.8 | 7.75 | 16.0 | 2 |
| Cavia porcellus CHEMBL369 | EC50 | 7.3 | 7.3 | 50.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase | IC50 | = | 16.0 | nM | 7.8 | 50% displacement of the specific [3H]ouabain binding from the dog kidney Na+/K+ ... | 11754591 |
| Sodium/potassium-transporting ATPase | IC50 | = | 20.0 | nM | 7.7 | In vitro inhibitory concentration against dog kidney Na+/K+ ATPase | 10882359 |
| Cavia porcellus | EC50 | = | 50.0 | nM | 7.3 | Concentration of compound producing 50% of the maximal increase in force of cont... | 11754591 |
| Cavia porcellus | EC50 | = | 50.0 | nM | 7.3 | Concentration producing 50% of the maximal increase in the force of contraction ... | 10882359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11754591 | 10.1021/jm011001k | Cavia porcellus | 3 |
| 10882359 | 10.1021/jm990627w | Unchecked | 2 |
| 11754591 | 10.1021/jm011001k | Sodium/potassium-transporting ATPase | 1 |
| 10882359 | 10.1021/jm990627w | Sodium/potassium-transporting ATPase | 1 |
| 10882359 | 10.1021/jm990627w | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine