Compound Detail
CHEMBL1093608
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CC1(C)CC[C@]2(C(=O)OC(=O)[C@]34CCC(C)(C)C[C@H]3[C@H]3C(=O)C=C5[C@@]6(C)C=C(C#N)C(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1093608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGNKOKGHRNHSND-GSGIOAGUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
965.3
MW (Da)
12.50
ALogP
9
HBA
0
HBD
159.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 7.83 | 7.83 | 14.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 14.7 | nM | 7.83 | Antiinflammatory activity against IFN-gamma-stimulated mouse RAW264.7 cells asse... | 20188548 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20188548 | 10.1016/j.bmcl.2010.02.007 | ADMET | 2 |
| 20188548 | 10.1016/j.bmcl.2010.02.007 | Plasma | 1 |
| 20188548 | 10.1016/j.bmcl.2010.02.007 | RAW264.7 | 1 |
| 20188548 | 10.1016/j.bmcl.2010.02.007 | Liver | 1 |
| 20188548 | 10.1016/j.bmcl.2010.02.007 | Mus musculus | 1 |
| 20188548 | 10.1016/j.bmcl.2010.02.007 | Heme oxygenase 1 | 1 |
| 20188548 | 10.1016/j.bmcl.2010.02.007 | Lung | 1 |
Data from ChEMBL 36 via Core Engine