Compound Detail
CHEMBL126063
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CC[C@@H](C/C=N/OCCN(C)C)[C@@]1(C)CCC2C(CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O
Basic Information
| ChEMBL ID | CHEMBL126063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUBHNQVGESAENE-ZLTVAALLSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
420.6
MW (Da)
4.53
ALogP
5
HBA
1
HBD
62.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.7
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase CHEMBL2095186 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase | IC50 | = | 100.0 | nM | 7.0 | Binding affinity towards Na+,K+ -ATPase isolated from dog kidney. | 11689068 |
| Cavia porcellus | EC50 | = | 2000.0 | nM | 5.7 | In vitro increase in contractile force of the guine pig atrium. | 11689068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11689068 | 10.1021/jm0109208 | Sodium/potassium-transporting ATPase | 1 |
| 11689068 | 10.1021/jm0109208 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine