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Compound Detail

CHEMBL483408

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCCCCCCCC(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL483408
Phase Preclinical
Structure Type MOL
InChI Key YNDYWRFJZGWCJS-IBGZPJMESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
4.79
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36F2N2O5S
MW 514.64
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -0.95

Activity Summary

IC50 2 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.18 7.18 66.0 1
Caspase-7
CHEMBL3468
 IC50 6.96 6.96 111.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 66.0 nM 7.18 Inhibition of human recombinant caspase 3 19299147
Caspase-7 IC50 = 111.0 nM 6.96 Inhibition of human recombinant caspase 7 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