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Compound Detail

CHEMBL515299

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC(O)CCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515299
Phase Preclinical
Structure Type MOL
InChI Key WWOJLWFIFRTCON-PXYINDEMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.9
MW (Da)
0.62
ALogP
6
HBA
1
HBD
104.2
PSA (Ų)
0.52
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 C17H21ClN2O6S
MW 416.88
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.96

Activity Summary

IC50 2 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.88 7.88 13.3 1
Caspase-7
CHEMBL3468
 IC50 6.91 6.91 123.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 13.3 nM 7.88 Inhibition of human recombinant caspase 3 19299147
Caspase-7 IC50 = 123.0 nM 6.91 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