Compound Detail
CHEMBL3085489
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C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)C2)C[C@@H]2OC(C)(C)O[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3085489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZZNAFPEHSLISD-KFFMNTEGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
5.28
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.38
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.38 | 7.38 | 41.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 41.8 | nM | 7.38 | 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