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Compound Detail

CHEMBL467251

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C(F)CBr)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467251
Phase Preclinical
Structure Type MOL
InChI Key FGBBQLKNFNUJTG-DIMJTDRSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

539.4
MW (Da)
3.62
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24BrFN2O5S
MW 539.42
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.15

Activity Summary

IC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 7.8 7.8 16.0 1
Caspase-3
CHEMBL2334
 IC50 7.37 7.37 43.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 16.0 nM 7.8 Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fl... 19445513
Caspase-3 IC50 = 43.0 nM 7.37 Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fl... 19445513

Literature References

PubMed DOI Target Context # Activities
19445513 10.1021/jm8015014 Caspase-1 1
19445513 10.1021/jm8015014 Caspase-3 1
19445513 10.1021/jm8015014 Caspase-6 1
19445513 10.1021/jm8015014 Caspase-7 1

Data from ChEMBL 36 via Core Engine