Compound Detail
CHEMBL356121
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CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL356121 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQDNSKXHOWSOHH-YSSFQJQWSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
3.43
ALogP
4
HBA
0
HBD
81.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.68 | 8.265 | 2.1 | 2 |
| RAW264.7 CHEMBL612557 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| RAW CHEMBL614631 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 2.1 | nM | 8.68 | Inhibitory activity against nitric oxide production induced by interferon-gamma ... | 12383005 |
| NON-PROTEIN TARGET | IC50 | = | 2.1 | nM | 8.68 | Antiinflammatory activity in CD-1 mouse Macrophage assessed as inhibition of IFN... | 21361338 |
| NON-PROTEIN TARGET | IC50 | = | 14.0 | nM | 7.85 | Antiinflammatory activity in CD-1 mouse Macrophage assessed as inhibition of IFN... | 21361338 |
| RAW264.7 | IC50 | = | 23.0 | nM | 7.64 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN-... | 21361338 |
| RAW | IC50 | = | 30.0 | nM | 7.52 | Inhibition of interferon gamma-stimulated NO production in RAW 264.7 cells after... | 17367124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21361338 | 10.1021/jm101445p | NON-PROTEIN TARGET | 3 |
| 21361338 | 10.1021/jm101445p | RAW264.7 | 3 |
| 17367124 | 10.1021/jm070141c | Heme oxygenase 1 | 2 |
| 21361338 | 10.1021/jm101445p | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 21361338 | 10.1021/jm101445p | ADMET | 2 |
| 12383005 | 10.1021/jm025565f | Mus musculus | 1 |
| 17367124 | 10.1021/jm070141c | RAW | 1 |
| 21361338 | 10.1021/jm101445p | Liver | 1 |
| 27460172 | 10.1016/j.bmcl.2016.07.028 | Nuclear factor erythroid 2-related factor 2 | 1 |
Data from ChEMBL 36 via Core Engine