Compound Detail
CHEMBL237309
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O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(CC(=O)O)C(=O)CF
Basic Information
| ChEMBL ID | CHEMBL237309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKJNLILEXZZDBY-OYKVQYDMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
531.5
MW (Da)
1.90
ALogP
7
HBA
5
HBD
188.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of human recombinant caspase 3 by fluorometric assay | 17889532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17889532 | 10.1016/j.bmcl.2007.09.030 | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine