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Compound Detail

CHEMBL82932

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COc1ccc(Br)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 CHEMBL82932
Phase Preclinical
Structure Type MOL
InChI Key VGTVMULINBNZTO-CPJSRVTESA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

579.5
MW (Da)
3.60
ALogP
6
HBA
3
HBD
121.8
PSA (Ų)
0.31
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 C26H31BrN2O6S
MW 579.51
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.60

Activity Summary

IC50 14 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.75 7.6175 17.7 4
Caspase-7
CHEMBL3468
 IC50 6.55 6.2 284.0 3
Caspase-8
CHEMBL3776
 IC50 5.72 5.6933 1885.0 3
Caspase-1
CHEMBL4801
 IC50 5.52 5.5167 3040.0 3
NT2
CHEMBL614205
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 17.7 nM 7.75 Inhibitory concentration of compound against caspase-3 15115390
Caspase-3 IC50 = 18.0 nM 7.75 Inhibitory activity against recombinant human Caspase-3 16023344
Caspase-3 IC50 = 18.0 nM 7.75 Inhibitory activity against recombinant human Caspase-3 16023344
Caspase-3 IC50 = 60.0 nM 7.22 Inhibitory activity against caspase-3 14741294
Caspase-7 IC50 = 284.0 nM 6.55 Inhibitory activity against recombinant human Caspase-7 16023344
Caspase-7 IC50 = 285.0 nM 6.54 Inhibitory activity against recombinant human Caspase-7 16023344
Caspase-8 IC50 = 1885.0 nM 5.72 Inhibitory activity against recombinant human Caspase-8 16023344
Caspase-8 IC50 = 1890.0 nM 5.72 Inhibitory activity against recombinant human Caspase-8 16023344
Caspase-8 IC50 = 2300.0 nM 5.64 Inhibitory activity against caspase-8 14741294
Caspase-1 IC50 = 3040.0 nM 5.52 Inhibitory activity against recombinant human Caspase-1 16023344
Caspase-1 IC50 = 3050.0 nM 5.52 Inhibitory activity against recombinant human Caspase-1 16023344
Caspase-1 IC50 = 3100.0 nM 5.51 Inhibitory activity against caspase-1 14741294
Caspase-7 IC50 = 3100.0 nM 5.51 Inhibitory activity against caspase-7 14741294
NT2 IC50 = 9000.0 nM 5.05 Inhibitory activity against NT2 cells 14741294

Literature References

PubMed DOI Target Context # Activities
16023344 10.1016/j.bmcl.2005.05.116 Caspase-3 2
16023344 10.1016/j.bmcl.2005.05.116 Caspase-7 2
16023344 10.1016/j.bmcl.2005.05.116 Caspase-8 2
16023344 10.1016/j.bmcl.2005.05.116 Caspase-1 2
15115390 10.1021/jm0305523 Caspase-3 1
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