Compound Detail
CHEMBL492061
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COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL492061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIKRWCLJHIQAON-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
2.06
ALogP
7
HBA
0
HBD
123.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.34
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-6 | IC50 | = | 453.0 | nM | 6.34 | Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogeni... | 19326941 |
| Caspase-7 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogeni... | 19326941 |
| Caspase-3 | IC50 | = | 4633.0 | nM | 5.33 | Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogeni... | 19326941 |
| Caspase-1 | IC50 | = | 6825.0 | nM | 5.17 | Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogeni... | 19326941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19326941 | 10.1021/jm900135r | Caspase-6 | 1 |
| 19326941 | 10.1021/jm900135r | Caspase-7 | 1 |
| 19326941 | 10.1021/jm900135r | Caspase-3 | 1 |
| 19326941 | 10.1021/jm900135r | Caspase-1 | 1 |
| 19326941 | 10.1021/jm900135r | Caspase-8 | 1 |
Data from ChEMBL 36 via Core Engine