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

CHEMBL392245

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
CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCCc2cccs2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL392245
Phase Preclinical
Structure Type MOL
InChI Key IYNNJMRCPJPTMI-UXMRNZNESA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

580.8
MW (Da)
4.76
ALogP
8
HBA
3
HBD
130.4
PSA (Ų)
0.24
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H40N4O5S
MW 580.75
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.85

Activity Summary

IC50 4 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.3 7.3 50.0 1
Caspase-8
CHEMBL3776
 IC50 6.52 6.52 300.0 1
Caspase-7
CHEMBL3468
 IC50 6.04 6.04 920.0 1
Caspase-1
CHEMBL4801
 IC50 5.64 5.64 2310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 50.0 nM 7.3 Inhibition of human recombinant caspase 3 17251019
Caspase-8 IC50 = 300.0 nM 6.52 Inhibition of human recombinant caspase 8 17251019
Caspase-7 IC50 = 920.0 nM 6.04 Inhibition of human recombinant caspase 7 17251019
Caspase-1 IC50 = 2310.0 nM 5.64 Inhibition of human recombinant caspase 1 17251019

Literature References

PubMed DOI Target Context # Activities
17251019 10.1016/j.bmcl.2006.12.110 Caspase-1 1
17251019 10.1016/j.bmcl.2006.12.110 Caspase-3 1
17251019 10.1016/j.bmcl.2006.12.110 Caspase-7 1
17251019 10.1016/j.bmcl.2006.12.110 Caspase-8 1

Data from ChEMBL 36 via Core Engine