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Compound Detail

CHEMBL115572

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CCN1C(C(=O)N[C@H](C=O)CC(C)C)Cc2cc3c(cc2S1(=O)=O)OCCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115572
Phase Preclinical
Structure Type MOL
InChI Key IEOOUUUGLBHOIM-MLCCFXAWSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
1.12
ALogP
6
HBA
1
HBD
102.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N2O6S
MW 410.49
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.09

Activity Summary

IC50 2 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-1 catalytic subunit
CHEMBL3891
 IC50 7.43 6.975 37.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-1 catalytic subunit IC50 = 37.0 nM 7.43 Inhibitory activity towards human calpain I 11585453
Calpain-1 catalytic subunit IC50 = 300.0 nM 6.52 Inhibitory activity towards human calpain I 11585453

Literature References

PubMed DOI Target Context # Activities
11585453 10.1021/jm010178b Calpain-1 catalytic subunit 3

Data from ChEMBL 36 via Core Engine