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Compound Detail

CHEMBL522148

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522148
Phase Preclinical
Structure Type MOL
InChI Key SIHWSNWMVORLAP-ZDUSSCGKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
0.79
ALogP
6
HBA
1
HBD
104.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N2O6S
MW 396.47
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.99

Activity Summary

IC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 7.96 7.96 11.0 1
Caspase-3
CHEMBL2334
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 11.0 nM 7.96 Inhibition of human recombinant caspase 7 19299147
Caspase-3 IC50 = 30.0 nM 7.52 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