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Compound Detail

CHEMBL513297

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C[C@H]1CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513297
Phase Preclinical
Structure Type MOL
InChI Key XRLQEVLRBDPXIT-RYUDHWBXSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
0.41
ALogP
6
HBA
0
HBD
96.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N2O6S
MW 380.42
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.97

Activity Summary

IC50 3 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 8.05 8.05 9.0 1
Caspase-3
CHEMBL2334
 IC50 7.77 7.77 17.0 1
Caspase-1
CHEMBL4801
 IC50 5.5 5.5 3160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 9.0 nM 8.05 Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fl... 19445513
Caspase-3 IC50 = 17.0 nM 7.77 Inhibition of human recombinant caspase 3 assessed as accumulation of cleaved fl... 19445513
Caspase-1 IC50 = 3160.0 nM 5.5 Inhibition of human recombinant caspase 1 assessed as accumulation of cleaved fl... 19445513

Literature References

PubMed DOI Target Context # Activities
19445513 10.1021/jm8015014 Caspase-1 1
19445513 10.1021/jm8015014 Caspase-3 1
19445513 10.1021/jm8015014 Caspase-6 1
19445513 10.1021/jm8015014 Caspase-7 1

Data from ChEMBL 36 via Core Engine