Compound Detail
CHEMBL224752
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C#C[C@]12C=C(C#N)C(=O)C=C1[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
Basic Information
| ChEMBL ID | CHEMBL224752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISZIRXMFUSQQOS-NDXORKPFSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
3.04
ALogP
4
HBA
0
HBD
81.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 10.25 | 10.25 | 0.1 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 9.0 | 8.76 | 1.0 | 2 |
| RAW CHEMBL614631 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.056 | nM | 10.25 | Antiinflammatory activity in CD-1 mouse Macrophage assessed as inhibition of IFN... | 21361338 |
| RAW | IC50 | = | 1.0 | nM | 9.0 | Inhibition of interferon gamma-stimulated NO production in RAW 264.7 cells after... | 17367124 |
| RAW264.7 | IC50 | = | 1.0 | nM | 9.0 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN-... | 21361338 |
| Nitric oxide synthase, inducible | IC50 | = | 1.0 | nM | 9.0 | Inhibition of iNOS in LPS-stimulated mouse RAW264.7 cells assessed as inhibition... | 25965897 |
| RAW264.7 | IC50 | = | 3.0 | nM | 8.52 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN-... | 21361338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21361338 | 10.1021/jm101445p | RAW264.7 | 10 |
| 21361338 | 10.1021/jm101445p | Liver | 5 |
| 17367124 | 10.1021/jm070141c | Heme oxygenase 1 | 2 |
| 21361338 | 10.1021/jm101445p | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 21361338 | 10.1021/jm101445p | Rattus norvegicus | 2 |
| 22533790 | 10.1021/jm3003922 | ADMET | 2 |
| 17367124 | 10.1021/jm070141c | RAW | 1 |
| 21361338 | 10.1021/jm101445p | NON-PROTEIN TARGET | 1 |
| 21361338 | 10.1021/jm101445p | Stomach | 1 |
| 21361338 | 10.1021/jm101445p | Macrophage | 1 |
| 22533790 | 10.1021/jm3003922 | NON-PROTEIN TARGET | 1 |
| 24018193 | 10.1016/j.bmcl.2013.08.058 | NAD(P)H dehydrogenase [quinone] 1 | 1 |
| 25965897 | 10.1021/acs.jmedchem.5b00393 | KEAP1/NRF2 | 1 |
| 25965897 | 10.1021/acs.jmedchem.5b00393 | Nitric oxide synthase, inducible | 1 |
| 27460172 | 10.1016/j.bmcl.2016.07.028 | Nuclear factor erythroid 2-related factor 2 | 1 |
Data from ChEMBL 36 via Core Engine