Compound Detail
CHEMBL3133146
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O=C1C(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
Basic Information
| ChEMBL ID | CHEMBL3133146 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABCKZNSVBLCRMS-AWEZNQCLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
447.4
MW (Da)
2.45
ALogP
6
HBA
0
HBD
117.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.51
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac... | - |
| Caspase-7 | IC50 | = | 19.8 | nM | 7.7 | Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac... | - |
| Caspase-1 | IC50 | = | 672.0 | nM | 6.17 | Inhibition of recombinant human caspase-1 expressed in Escherichia coli using Ac... | - |
| Caspase-6 | IC50 | = | 5082.0 | nM | 5.29 | Inhibition of recombinant human caspase-6 expressed in Escherichia coli using Ac... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20249B | Caspase-8 | 1 |
| - | 10.1039/C2MD20249B | Caspase-7 | 1 |
| - | 10.1039/C2MD20249B | Caspase-6 | 1 |
| - | 10.1039/C2MD20249B | Caspase-3 | 1 |
| - | 10.1039/C2MD20249B | Caspase-1 | 1 |
| - | 10.1039/C2MD20249B | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine