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Compound Detail

CHEMBL1923954

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CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1923954
Phase Preclinical
Structure Type MOL
InChI Key VWOMPLBSHLGHCT-ICSRJNTNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.87
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N2O4S
MW 404.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.43

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-1 catalytic subunit
CHEMBL3747
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-1 catalytic subunit IC50 = 10.0 nM 8.0 Inhibition of rat CAPN1 using BODIPY-labeled casein substrate by fluorometric an... 21955158

Literature References

PubMed DOI Target Context # Activities
21955158 10.1021/jm200471r Calpain-1 catalytic subunit 1

Data from ChEMBL 36 via Core Engine