Compound Detail
CHEMBL1910833
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C[C@@]1(CO)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1910833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRUBFYYNZLBFBN-JYGFFPNFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
4.36
ALogP
5
HBA
4
HBD
115.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of TNF-alpha-induced NFkappaB activation in human HepG2 cells after 1... | 21870831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21870831 | 10.1021/np200382s | Unchecked | 3 |
| 21870831 | 10.1021/np200382s | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine