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Compound Detail

CHEMBL217821

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CC(C)(C)[Si](C)(C)Oc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217821
Phase Preclinical
Structure Type MOL
InChI Key ULYGADBUPXIMGK-DEOSSOPVSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

606.8
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38N2O6SSi
MW 606.82

Activity Summary

IC50 2 meas. best 7.7
Ki 1 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 Ki 8.01 8.01 9.8 1
Caspase-3
CHEMBL2334
 IC50 7.7 7.7 20.0 1
Caspase-7
CHEMBL3468
 IC50 6.44 6.44 366.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 Ki = 9.8 nM 8.01 Binding affinity to human caspase 3 17154501
Caspase-3 IC50 = 20.0 nM 7.7 Inhibition of caspase 3 17154501
Caspase-7 IC50 = 366.0 nM 6.44 Inhibition of caspase 7 17154501

Literature References

PubMed DOI Target Context # Activities
17154501 10.1021/jm051217c Caspase-3 2
17154501 10.1021/jm051217c Caspase-1 1
17154501 10.1021/jm051217c Caspase-6 1
17154501 10.1021/jm051217c Caspase-7 1
17154501 10.1021/jm051217c Caspase-8 1

Data from ChEMBL 36 via Core Engine