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Compound Detail

CHEMBL167071

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COc1ccc(C(C)=O)cc1CC(=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 CHEMBL167071
Phase Preclinical
Structure Type MOL
InChI Key RBCPNDRFXKBOQT-CUNXSJBXSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

542.6
MW (Da)
3.04
ALogP
7
HBA
3
HBD
138.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N2O7S
MW 542.65
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.46

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 8.0 7.945 10.0 2
Caspase-7
CHEMBL3468
 IC50 6.89 6.575 130.0 2
NT2
CHEMBL614205
 IC50 5.7 5.7 2000.0 1
Caspase-8
CHEMBL3776
 IC50 5.54 5.475 2900.0 2
Caspase-1
CHEMBL4801
 IC50 5.23 5.22 5900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 10.0 nM 8.0 Inhibitory activity against caspase-3 14741294
Caspase-3 IC50 = 13.0 nM 7.89 Inhibitory activity against recombinant human Caspase-3 16023344
Caspase-7 IC50 = 130.0 nM 6.89 Inhibitory activity against caspase-7 14741294
Caspase-7 IC50 = 555.0 nM 6.26 Inhibitory activity against recombinant human Caspase-7 16023344
NT2 IC50 = 2000.0 nM 5.7 Inhibitory activity against NT2 cells 14741294
Caspase-8 IC50 = 2900.0 nM 5.54 Inhibitory activity against caspase-8 14741294
Caspase-8 IC50 = 3880.0 nM 5.41 Inhibitory activity against recombinant human Caspase-8 16023344
Caspase-1 IC50 = 5900.0 nM 5.23 Inhibitory activity against caspase-1 14741294
Caspase-1 IC50 = 6190.0 nM 5.21 Inhibitory activity against recombinant human Caspase-1 16023344

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