Compound Detail
CHEMBL3349563
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C[C@]12CC[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](CO)O3)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 | CHEMBL3349563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKLLRAXIPUOBRB-SEIPJSLTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
2.46
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.97 | 7.97 | 10.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10.7 | nM | 7.97 | Inhibitory activity against Hog kidney Na+, K+ -Dependent ATPase | 6321733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6321733 | 10.1021/jm00369a004 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine