Compound Detail
CHEMBL3289609
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C=C(CC(=O)/C=C(/C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3289609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBKNUZZIFIXLPQ-QIMDAVKNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
3.97
ALogP
6
HBA
3
HBD
129.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor CHEMBL1825 | Kd | 7.89 | 7.89 | 12.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor necrosis factor | Kd | = | 12.9 | nM | 7.89 | Binding affinity to TNF-alpha (unknown origin) | 24974349 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24974349 | 10.1016/j.ejmech.2014.06.037 | No relevant target | 1 |
| 24974349 | 10.1016/j.ejmech.2014.06.037 | Tumor necrosis factor | 1 |
| 24974349 | 10.1016/j.ejmech.2014.06.037 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine