Compound Detail
CHEMBL2068956
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C[C@]12CC[C@H](SCCCN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
Basic Information
| ChEMBL ID | CHEMBL2068956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHQIVWUDUQKGHJ-IUZMMDMLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
447.7
MW (Da)
4.69
ALogP
5
HBA
2
HBD
72.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.1 | 7.1 | 79.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 79.43 | nM | 7.1 | Displacement of [3H]ouabain binding from Na+,K+ -ATPase receptor isolated from d... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00039-5 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine