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Compound Detail

CHEMBL183655

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CCC(O)(CC)C(=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 CHEMBL183655
Phase Preclinical
Structure Type MOL
InChI Key NPPMWBNLEVQVOR-PXNSSMCTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
2.14
ALogP
6
HBA
4
HBD
132.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34N2O6S
MW 466.60
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -0.20

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 5.7 5.7 2020.0 1
Caspase-8
CHEMBL3776
 IC50 5.02 5.02 9580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 2020.0 nM 5.7 Inhibitory activity against recombinant human Caspase-3 16023344
Caspase-8 IC50 = 9580.0 nM 5.02 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