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Compound Detail

CHEMBL117694

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COC1=C(C(=O)N[C@H](C=O)Cc2ccccc2)N(C)S(=O)(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117694
Phase Preclinical
Structure Type MOL
InChI Key JLQJPHGAXGVRMI-HNNXBMFYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
1.56
ALogP
5
HBA
1
HBD
92.8
PSA (Ų)
0.74
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 C20H20N2O5S
MW 400.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.13

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 6.465 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 = 3200.0 nM 5.5 Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line) 11585453

Literature References

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

Data from ChEMBL 36 via Core Engine