Compound Detail
CHEMBL56114
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COC(=O)C12CCC(C)(C)CC1C1=CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL56114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBMLCSZYTYWMKS-ZSCMYGDSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
466.7
MW (Da)
7.31
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.30
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 31000.0 | nM | 4.51 | 50 percent inhibitory concentration of compound to inhibit nitric oxide producti... | 10794703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10794703 | 10.1021/jm000008j | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine