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Compound Detail

CHEMBL518334

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COc1ccccc1C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518334
Phase Preclinical
Structure Type MOL
InChI Key OHDHODFHJKXVRE-QHCPKHFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
3.27
ALogP
5
HBA
2
HBD
101.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N2O5
MW 472.54
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-1 catalytic subunit
CHEMBL3891
 IC50 5.48 5.48 3330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-1 catalytic subunit IC50 = 3330.0 nM 5.48 Inhibition of human erythrocytes mu-calpain 19041242

Literature References

PubMed DOI Target Context # Activities
19041242 10.1016/j.bmcl.2008.11.030 Calpain-1 catalytic subunit 1

Data from ChEMBL 36 via Core Engine