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Compound Detail

CHEMBL494737

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494737
Phase Preclinical
Structure Type MOL
InChI Key BQDIORHRLCEWGW-LBPRGKRZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
1.37
ALogP
5
HBA
0
HBD
84.0
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 C17H21FN2O5S
MW 384.43
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -1.31

Activity Summary

IC50 2 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 5.84 5.84 1440.0 1
Caspase-3
CHEMBL2334
 IC50 5.29 5.29 5120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 1440.0 nM 5.84 Inhibition of human recombinant caspase 7 19299147
Caspase-3 IC50 = 5120.0 nM 5.29 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