Compound Detail
CHEMBL1242699
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL1242699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCVBKVXTZSDRHL-AMMZPXFLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
1.46
ALogP
6
HBA
3
HBD
138.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 4.45 | 4.45 | 35300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 35300.0 | nM | 4.45 | Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae ... | 21439692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20541849 | 10.1016/j.ejmech.2010.05.039 | Caspase-3 | 1 |
| 20541849 | 10.1016/j.ejmech.2010.05.039 | Caspase-7 | 1 |
| 21439692 | 10.1016/j.ejmech.2011.02.067 | Caspase-3 | 1 |
| 21439692 | 10.1016/j.ejmech.2011.02.067 | Saccharomyces cerevisiae | 1 |
Data from ChEMBL 36 via Core Engine