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Compound Detail

CHEMBL1542578

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O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc[n+]([O-])c1

Basic Information

ChEMBL ID CHEMBL1542578
Phase Preclinical
Structure Type MOL
InChI Key WNJSOMVLUXPXCE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.31
ALogP
5
HBA
0
HBD
73.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N2O4S
MW 378.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-2 catalytic subunit
CHEMBL4143
IC50 5.78 5.78 1658.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-2 catalytic subunit IC50 = 1658.79 nM 5.78 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -

Data from ChEMBL 36 via Core Engine