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Compound Detail

CHEMBL492718

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCOS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492718
Phase Preclinical
Structure Type MOL
InChI Key IVNMNOZULIYBTB-ZDUSSCGKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
0.38
ALogP
8
HBA
0
HBD
127.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N2O8S2
MW 460.53
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.06

Activity Summary

IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 6.66 6.66 217.0 1
Caspase-3
CHEMBL2334
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 217.0 nM 6.66 Inhibition of human recombinant caspase 7 19299147
Caspase-3 IC50 = 230.0 nM 6.64 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