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Compound Detail

CHEMBL216819

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216819
Phase Preclinical
Structure Type MOL
InChI Key SMINLRKVPPXJGK-JTQLQIEISA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
0.65
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N2O5S
MW 338.39
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.96

Activity Summary

IC50 6 meas. best 8.62
Ki 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 Ki 8.92 8.92 1.2 1
Caspase-3
CHEMBL2334
 IC50 8.62 8.62 2.4 3
Caspase-7
CHEMBL3468
 IC50 6.52 6.52 304.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 Ki = 1.2 nM 8.92 Binding affinity to human caspase 3 17154501
Caspase-3 IC50 = 2.4 nM 8.62 Inhibition of caspase 3 17154501
Caspase-3 IC50 = 2.4 nM 8.62 Inhibition of human recombinant caspase 3 19299147
Caspase-3 IC50 = 2.4 nM 8.62 Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-7 IC50 = 304.0 nM 6.52 Inhibition of caspase 7 17154501
Caspase-7 IC50 = 304.0 nM 6.52 Inhibition of human recombinant caspase 7 19299147
Caspase-7 IC50 = 304.0 nM 6.52 Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed a... 25358116

Literature References

PubMed DOI Target Context # Activities
17154501 10.1021/jm051217c HUVEC 7
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
19299147 10.1016/j.bmc.2009.02.048 Caspase-3 1
19299147 10.1016/j.bmc.2009.02.048 Caspase-7 1
25358116 10.1021/jm500718e Caspase-3 1
25358116 10.1021/jm500718e Caspase-1 1
25358116 10.1021/jm500718e Caspase-6 1
25358116 10.1021/jm500718e Caspase-7 1

Data from ChEMBL 36 via Core Engine