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Compound Detail

CHEMBL524017

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C[C@H](O)CF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524017
Phase Preclinical
Structure Type MOL
InChI Key AYNCKCVIBWBSLQ-NWDGAFQWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
0.35
ALogP
6
HBA
1
HBD
104.2
PSA (Ų)
0.66
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 C17H21FN2O6S
MW 400.43
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.72 7.72 19.0 1
Caspase-7
CHEMBL3468
 IC50 6.46 6.46 349.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 19.0 nM 7.72 Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fl... 19445513
Caspase-7 IC50 = 349.0 nM 6.46 Inhibition of human recombinant caspase 7 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