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Compound Detail

CHEMBL494539

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(F)(F)CN2CCCF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494539
Phase Preclinical
Structure Type MOL
InChI Key KLLCNDRQWIVTAV-ZDUSSCGKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
2.76
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.72
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 C17H23F3N2O3S
MW 392.44
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 5.25 5.25 5640.0 1
Caspase-3
CHEMBL2334
 IC50 5.22 5.22 6080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 5640.0 nM 5.25 Inhibition of human recombinant caspase 7 19299147
Caspase-3 IC50 = 6080.0 nM 5.22 Inhibition of human recombinant caspase 3 19299147

Literature References

PubMed DOI Target Context # Activities
19299147 10.1016/j.bmc.2009.02.048 Caspase-3 1
19299147 10.1016/j.bmc.2009.02.048 Caspase-7 1

Data from ChEMBL 36 via Core Engine