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Compound Detail

CHEMBL181355

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CCC[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 CHEMBL181355
Phase Preclinical
Structure Type MOL
InChI Key IDLVJTHDMSCUEV-ZYVVXELTSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

621.6
MW (Da)
4.94
ALogP
6
HBA
3
HBD
121.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37BrN2O6S
MW 621.59
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.37

Activity Summary

IC50 3 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.56 6.56 274.0 1
Caspase-8
CHEMBL3776
 IC50 5.35 5.35 4505.0 1
Caspase-7
CHEMBL3468
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 274.0 nM 6.56 Inhibitory activity against recombinant human Caspase-3 16023344
Caspase-8 IC50 = 4505.0 nM 5.35 Inhibitory activity against recombinant human Caspase-8 16023344
Caspase-7 IC50 = 5300.0 nM 5.28 Inhibitory activity against recombinant human Caspase-7 16023344

Literature References

PubMed DOI Target Context # Activities
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