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Compound Detail

CHEMBL354345

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CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL354345
Phase Preclinical
Structure Type MOL
InChI Key WKXYWPGXIYWMSC-RDPSFJRHSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
2.83
ALogP
5
HBA
3
HBD
112.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N2O5S
MW 470.59
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.50

Activity Summary

IC50 8 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.13 6.125 746.0 2
Caspase-7
CHEMBL3468
 IC50 5.08 5.08 8360.0 2
Caspase-1
CHEMBL4801
 IC50 4.67 4.665 21200.0 2
Caspase-8
CHEMBL3776
 IC50 4.66 4.655 22050.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 746.0 nM 6.13 Inhibitory activity against recombinant human Caspase-3 16023344
Caspase-3 IC50 = 750.0 nM 6.12 Inhibitory activity against caspase-3 14741294
Caspase-7 IC50 = 8400.0 nM 5.08 Inhibitory activity against caspase-7 14741294
Caspase-7 IC50 = 8360.0 nM 5.08 Inhibitory activity against recombinant human Caspase-7 16023344
Caspase-1 IC50 = 21200.0 nM 4.67 Inhibitory activity against recombinant human Caspase-1 16023344
Caspase-1 IC50 = 22000.0 nM 4.66 Inhibitory activity against caspase-1 14741294
Caspase-8 IC50 = 22050.0 nM 4.66 Inhibitory activity against recombinant human Caspase-8 16023344
Caspase-8 IC50 = 22500.0 nM 4.65 Inhibitory activity against caspase-8 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
16023344 10.1016/j.bmcl.2005.05.116 Caspase-1 1
16023344 10.1016/j.bmcl.2005.05.116 Caspase-3 1
16023344 10.1016/j.bmcl.2005.05.116 Caspase-7 1
16023344 10.1016/j.bmcl.2005.05.116 Caspase-8 1

Data from ChEMBL 36 via Core Engine