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Compound Detail

CHEMBL467750

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COc1ccc(OC)c(C(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467750
Phase Preclinical
Structure Type MOL
InChI Key LFVRPJOMCAYKBG-KRWDZBQOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
1.45
ALogP
6
HBA
2
HBD
124.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O6
MW 412.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.34

Activity Summary

IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-1 catalytic subunit
CHEMBL3891
 IC50 6.28 6.28 520.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-1 catalytic subunit IC50 = 520.0 nM 6.28 Inhibition of human erythrocytes mu-calpain 19041242
Calpain-1 catalytic subunit IC50 = 520.0 nM 6.28 Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic su... 21504847

Literature References

PubMed DOI Target Context # Activities
19041242 10.1016/j.bmcl.2008.11.030 Calpain-1 catalytic subunit 1
21504847 10.1016/j.bmcl.2011.03.077 Calpain-1 catalytic subunit 1
21504847 10.1016/j.bmcl.2011.03.077 Radical scavenging activity 1
21504847 10.1016/j.bmcl.2011.03.077 NON-PROTEIN TARGET 1
21504847 10.1016/j.bmcl.2011.03.077 Liver 1

Data from ChEMBL 36 via Core Engine