Compound Detail
CHEMBL343629
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COC(=O)C1=C[C@]2(C)CC[C@H]3C(C)(C)C(=O)C(C#N)=C[C@]3(C)C2=CC1=O
Basic Information
| ChEMBL ID | CHEMBL343629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJTMTSFLOUDCBH-JHVJFLLYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
3.08
ALogP
5
HBA
0
HBD
84.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 91.0 | nM | 7.04 | Inhibitory activity against nitric oxide production induced by interferon-gamma ... | 12383005 |
| NON-PROTEIN TARGET | IC50 | = | 91.0 | nM | 7.04 | Antiinflammatory activity in CD-1 mouse Macrophage assessed as inhibition of IFN... | 21361338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12383005 | 10.1021/jm025565f | Mus musculus | 1 |
| 21361338 | 10.1021/jm101445p | NON-PROTEIN TARGET | 1 |
| 21361338 | 10.1021/jm101445p | ADMET | 1 |
Data from ChEMBL 36 via Core Engine