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Compound Detail

CHEMBL1923956

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CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@H](C=O)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1923956
Phase Preclinical
Structure Type MOL
InChI Key ORSIYTYUBSFRQD-HKUYNNGSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.06
ALogP
4
HBA
2
HBD
92.3
PSA (Ų)
0.62
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 C20H23FN2O4S
MW 406.48
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-1 catalytic subunit
CHEMBL3747
 IC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-1 catalytic subunit IC50 = 27.0 nM 7.57 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