Compound Detail
CHEMBL3318177
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CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)C[C@@H](OC(=O)C=C(C)C)[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL3318177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOUZQDUMUUUGQT-WGXWOWJBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
624.9
MW (Da)
9.07
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 5.55 | 5.55 | 2820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex | IC50 | = | 2820.0 | nM | 5.55 | Inhibition of TNFalpha-induced NF-kappaB activation in human A549 cells after 7 ... | 25027934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25027934 | 10.1016/j.bmcl.2014.06.068 | A549 | 1 |
| 25027934 | 10.1016/j.bmcl.2014.06.068 | Nuclear factor NF-kappa-B complex | 1 |
Data from ChEMBL 36 via Core Engine