Compound Detail
CHEMBL293146
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C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)COCCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL293146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXZXYLZESSVCIQ-VFXFBGGWSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.7
MW (Da)
5.33
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 11.0
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-937 CHEMBL612794 | IC50 | 11.0 | 11.0 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-937 | IC50 | = | 0.01 | nM | 11.0 | Concentration to inhibit cell proliferation in U 937 cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80117-1 | U-937 | 2 |
| - | 10.1016/S0960-894X(00)80117-1 | T-cell | 1 |
| - | 10.1016/S0960-894X(00)80117-1 | Vitamin D3 receptor | 1 |
| - | 10.1016/S0960-894X(00)80117-1 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine