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Compound Detail

CHEMBL183109

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C#CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183109
Phase Preclinical
Structure Type MOL
InChI Key WCKOPJZBWUAFCU-ZYVVXELTSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

617.6
MW (Da)
4.17
ALogP
6
HBA
3
HBD
121.8
PSA (Ų)
0.26
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 C29H33BrN2O6S
MW 617.56
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.45

Activity Summary

IC50 7 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.77 7.12 17.0 2
Caspase-8
CHEMBL3776
 IC50 7.04 6.195 92.0 2
Caspase-7
CHEMBL3468
 IC50 6.86 6.15 139.0 2
Caspase-1
CHEMBL4801
 IC50 5.99 5.99 1030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 17.0 nM 7.77 Inhibitory activity against recombinant human Caspase-3 16023344
Caspase-8 IC50 = 92.0 nM 7.04 Inhibitory activity against recombinant human Caspase-8 16023344
Caspase-7 IC50 = 139.0 nM 6.86 Inhibitory activity against recombinant human Caspase-7 16023344
Caspase-3 IC50 = 341.0 nM 6.47 Inhibitory activity against recombinant human Caspase-3 16023344
Caspase-1 IC50 = 1030.0 nM 5.99 Inhibitory activity against recombinant human Caspase-1 16023344
Caspase-7 IC50 = 3625.0 nM 5.44 Inhibitory activity against recombinant human Caspase-7 16023344
Caspase-8 IC50 = 4470.0 nM 5.35 Inhibitory activity against recombinant human Caspase-8 16023344

Literature References

PubMed DOI Target Context # Activities
16023344 10.1016/j.bmcl.2005.05.116 Caspase-1 2
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

Data from ChEMBL 36 via Core Engine