Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL521839

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521839
Phase Preclinical
Structure Type MOL
InChI Key NVUAKKWTWHVSEV-NSHDSACASA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
1.04
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N2O5S
MW 352.41
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.28

Activity Summary

IC50 4 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 6.74 6.74 183.0 2
Caspase-7
CHEMBL3468
 IC50 6.5 6.5 319.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 183.0 nM 6.74 Inhibition of human recombinant caspase 3 19299147
Caspase-3 IC50 = 183.0 nM 6.74 Inhibition of human recombinant caspase 3 using Ac-DEVD-AMC substrate assessed a... 25358116
Caspase-7 IC50 = 319.0 nM 6.5 Inhibition of human recombinant caspase 7 19299147
Caspase-7 IC50 = 319.0 nM 6.5 Inhibition of human recombinant caspase 7 using Ac-DEVD-AMC substrate assessed a... 25358116

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
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