Compound Detail
CHEMBL237310
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CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)O)C(=O)CF
Basic Information
| ChEMBL ID | CHEMBL237310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIQQBFWEHZXLAO-XJDOXCRVSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
2.30
ALogP
6
HBA
4
HBD
150.9
PSA (Ų)
0.36
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-9 CHEMBL2273 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Caspase-8 CHEMBL3776 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Caspase-7 CHEMBL3468 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Caspase-1 CHEMBL4801 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Caspase-3 CHEMBL2334 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Caspase-6 CHEMBL3308 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-8 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human caspase 8 | 17889532 |
| Caspase-9 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human caspase 9 | 17889532 |
| Caspase-7 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human caspase 7 | 17889532 |
| Caspase-1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human caspase 1 | 17889532 |
| Caspase-3 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of human recombinant caspase 3 by fluorometric assay | 17889532 |
| Caspase-6 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of human caspase 6 | 17889532 |
| HeLa | IC50 | = | 450.0 | nM | 6.35 | Inhibition of TNF-alpha-induced apoptosis in HeLa cells assessed as cell protect... | 17889532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17889532 | 10.1016/j.bmcl.2007.09.030 | Caspase-3 | 1 |
| 17889532 | 10.1016/j.bmcl.2007.09.030 | HeLa | 1 |
| 17889532 | 10.1016/j.bmcl.2007.09.030 | Caspase-1 | 1 |
| 17889532 | 10.1016/j.bmcl.2007.09.030 | Caspase-6 | 1 |
| 17889532 | 10.1016/j.bmcl.2007.09.030 | Caspase-7 | 1 |
| 17889532 | 10.1016/j.bmcl.2007.09.030 | Caspase-8 | 1 |
| 17889532 | 10.1016/j.bmcl.2007.09.030 | Caspase-9 | 1 |
Data from ChEMBL 36 via Core Engine