Compound Detail
CHEMBL472852
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL472852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACWOFCGWVYPIOV-NZDJRGLDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
504.7
MW (Da)
4.00
ALogP
5
HBA
5
HBD
118.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte CHEMBL3140324 | IC50 | 4.29 | 4.29 | 51200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte | IC50 | = | 51200.0 | nM | 4.29 | Hepatoprotective activity against D-galactosamine/TNFalpha-induced cell death in... | 11277757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11277757 | 10.1021/np000486x | Hepatocyte | 7 |
Data from ChEMBL 36 via Core Engine