Compound Detail
CHEMBL2068896
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CN(C)CCO/N=C/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2068896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGCNSQVOBGCNFN-IDTMBXFYSA-N |
| Parent Compound | CHEMBL2068888 |
| Active Moiety | CHEMBL2068888 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.6
MW (Da)
4.24
ALogP
5
HBA
2
HBD
65.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.24
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase CHEMBL2095186 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 7.24 | 7.24 | 57.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase | IC50 | = | 30.0 | nM | 7.52 | In vitro inhibitory concentration against dog kidney Na+/K+ ATPase | 10882359 |
| Cavia porcellus | EC50 | = | 57.0 | nM | 7.24 | Concentration producing 50% of the maximal increase in the force of contraction ... | 10882359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10882359 | 10.1021/jm990627w | Cavia porcellus | 5 |
| 10882359 | 10.1021/jm990627w | Unchecked | 2 |
| 10882359 | 10.1021/jm990627w | Sodium/potassium-transporting ATPase | 1 |
Data from ChEMBL 36 via Core Engine