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Compound Detail

CHEMBL362695

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

Basic Information

ChEMBL ID CHEMBL362695
Phase Preclinical
Structure Type MOL
InChI Key UOXUEVOSPBMSDB-FFZOFVMBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
1.61
ALogP
6
HBA
4
HBD
132.8
PSA (Ų)
0.36
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 C22H32N2O6S
MW 452.57
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.23

Activity Summary

IC50 2 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.48 6.48 330.0 1
Caspase-8
CHEMBL3776
 IC50 5.14 5.14 7270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 330.0 nM 6.48 Inhibitory activity against recombinant human Caspase-3 16023344
Caspase-8 IC50 = 7270.0 nM 5.14 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 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