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Compound Detail

CHEMBL323656

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COc1cc2c(cc1OC)S(=O)(=O)NC(C(=O)N[C@H](C=O)Cc1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323656
Phase Preclinical
Structure Type MOL
InChI Key RAVKKRCZWPMFFG-VYRBHSGPSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
0.83
ALogP
6
HBA
2
HBD
110.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O6S
MW 418.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.01

Activity Summary

IC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-1 catalytic subunit
CHEMBL3891
 IC50 6.16 6.13 700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-1 catalytic subunit IC50 = 700.0 nM 6.16 Inhibitory activity towards human calpain I 11585453
Calpain-1 catalytic subunit IC50 = 800.0 nM 6.1 Inhibitory activity towards human calpain I 11585453

Literature References

PubMed DOI Target Context # Activities
11585453 10.1021/jm010178b Calpain-1 catalytic subunit 2

Data from ChEMBL 36 via Core Engine