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Compound Detail

CHEMBL201990

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CC(C)C[C@H](NC(=O)[C@@H](NC(=O)COc1ccc2c(c1)Nc1ccccc1S2)C(C)O)C(=O)N[C@H]1CCOC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201990
Phase Preclinical
Structure Type MOL
InChI Key WNILNJHVHCOVFU-DUEUCFDNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

572.7
MW (Da)
1.89
ALogP
9
HBA
6
HBD
158.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N4O7S
MW 572.68
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.22

Activity Summary

IC50 2 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain 1
CHEMBL2111357
 IC50 7.42 7.42 38.0 1
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain 1 IC50 = 38.0 nM 7.42 Inhibition of isolated human calpain1 16380258
Unchecked IC50 = 2000.0 nM 5.7 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 2
16380258 10.1016/j.bmcl.2005.12.036 Calpain 1 1
16380258 10.1016/j.bmcl.2005.12.036 Cathepsin B 1
16380258 10.1016/j.bmcl.2005.12.036 Caspase-3 1
16380258 10.1016/j.bmcl.2005.12.036 Chymotrypsinogen A 1

Data from ChEMBL 36 via Core Engine