Compound Detail
CHEMBL215480
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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCF)cc1
Basic Information
| ChEMBL ID | CHEMBL215480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLVRDSQHWNEIQR-KRWDZBQOSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
2.56
ALogP
6
HBA
0
HBD
93.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.34
Ki 1 meas. best 7.75
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-7 | IC50 | = | 4.6 | nM | 8.34 | Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac... | - |
| Caspase-3 | IC50 | = | 8.3 | nM | 8.08 | Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac... | - |
| Caspase-3 | Ki | = | 17.9 | nM | 7.75 | Binding affinity to human caspase 3 | 17154501 |
| Caspase-3 | IC50 | = | 36.4 | nM | 7.44 | Inhibition of caspase 3 | 17154501 |
| Caspase-7 | IC50 | = | 93.3 | nM | 7.03 | Inhibition of caspase 7 | 17154501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17154501 | 10.1021/jm051217c | HUVEC | 7 |
| 17154501 | 10.1021/jm051217c | Caspase-3 | 2 |
| 17154501 | 10.1021/jm051217c | Caspase-1 | 1 |
| 17154501 | 10.1021/jm051217c | Caspase-6 | 1 |
| 17154501 | 10.1021/jm051217c | Caspase-7 | 1 |
| 17154501 | 10.1021/jm051217c | Caspase-8 | 1 |
| - | 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