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Compound Detail

CHEMBL421043

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CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)=Cc2cc(Cl)c(Cl)cc2S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421043
Phase Preclinical
Structure Type MOL
InChI Key REPJVBPQOCSAEZ-AWEZNQCLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.3
MW (Da)
2.89
ALogP
4
HBA
1
HBD
83.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16Cl2N2O4S
MW 439.32
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.39

Activity Summary

IC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-1 catalytic subunit
CHEMBL3891
 IC50 7.82 6.68 15.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-1 catalytic subunit IC50 = 15.0 nM 7.82 Inhibitory activity towards human calpain I 11585453
Calpain-1 catalytic subunit IC50 = 2900.0 nM 5.54 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