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Compound Detail

CHEMBL203568

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CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203568
Phase Preclinical
Structure Type MOL
InChI Key XGJGWYRHLPSMLW-IRXDYDNUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

378.5
MW (Da)
2.94
ALogP
4
HBA
3
HBD
104.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30N2O5
MW 378.47
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.12

Activity Summary

IC50 2 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain 1
CHEMBL2111357
 IC50 8.31 8.31 4.9 1
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain 1 IC50 = 4.9 nM 8.31 Inhibition of isolated human calpain1 16380258
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of maitotoxin induced intracellular calpain in glioma C6 cells 16380258

Literature References

PubMed DOI Target Context # Activities
16380258 10.1016/j.bmcl.2005.12.036 Unchecked 1
16380258 10.1016/j.bmcl.2005.12.036 Calpain 1 1
16380258 10.1016/j.bmcl.2005.12.036 Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine