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Compound Detail

CHEMBL166472

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COc1ccccc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL166472
Phase Preclinical
Structure Type MOL
InChI Key KAFDAJYQBQRJGM-CPJSRVTESA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
2.84
ALogP
6
HBA
3
HBD
121.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N2O6S
MW 500.62
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.52

Activity Summary

IC50 4 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.51 6.51 310.0 1
Caspase-7
CHEMBL3468
 IC50 5.57 5.57 2700.0 1
Caspase-8
CHEMBL3776
 IC50 4.81 4.81 15500.0 1
Caspase-1
CHEMBL4801
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 310.0 nM 6.51 Inhibitory activity against caspase-3 14741294
Caspase-7 IC50 = 2700.0 nM 5.57 Inhibitory activity against caspase-7 14741294
Caspase-8 IC50 = 15500.0 nM 4.81 Inhibitory activity against caspase-8 14741294
Caspase-1 IC50 = 28000.0 nM 4.55 Inhibitory activity against caspase-1 14741294

Literature References

PubMed DOI Target Context # Activities
14741294 10.1016/j.bmcl.2003.10.064 Caspase-1 1
14741294 10.1016/j.bmcl.2003.10.064 Caspase-3 1
14741294 10.1016/j.bmcl.2003.10.064 Caspase-7 1
14741294 10.1016/j.bmcl.2003.10.064 Caspase-8 1
14741294 10.1016/j.bmcl.2003.10.064 NT2 1

Data from ChEMBL 36 via Core Engine