Compound Detail
CHEMBL291547
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C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)C2[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL291547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIYXVIQBEAQCQV-SZRZPTJHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
477.7
MW (Da)
6.97
ALogP
3
HBA
1
HBD
78.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 5.21 | 5.21 | 6200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 6200.0 | nM | 5.21 | 50 percent inhibitory concentration of compound to inhibit nitric oxide producti... | 10794703 |
| Mus musculus | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of nitric oxide (NO) production induced by interferon-gamma (IFN-gamm... | 11063620 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10794703 | 10.1021/jm000008j | Mus musculus | 1 |
| 11063620 | 10.1021/jm0002230 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine