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Compound Detail

CHEMBL1382623

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O=C(NC(=S)NCC1CCCO1)c1ccc(Br)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1382623
Phase Preclinical
Structure Type MOL
InChI Key VXHMSMKPOKWEBN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

333.2
MW (Da)
1.83
ALogP
4
HBA
2
HBD
63.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13BrN2O3S
MW 333.21
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -2.05

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calpain-2 catalytic subunit
CHEMBL4143
 IC50 5.85 5.85 1426.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calpain-2 catalytic subunit IC50 = 1426.51 nM 5.85 PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... -

Data from ChEMBL 36 via Core Engine