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

CHEMBL467252

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
C=CCOc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COC)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467252
Phase Preclinical
Structure Type MOL
InChI Key OJYJCHGYJSCGSY-SFHVURJKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
2.78
ALogP
6
HBA
0
HBD
93.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O6S
MW 470.55
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.10

Activity Summary

IC50 2 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-7
CHEMBL3468
 IC50 9.22 9.22 0.6 1
Caspase-3
CHEMBL2334
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-7 IC50 = 0.6 nM 9.22 Inhibition of human recombinant caspase 7 assessed as accumulation of cleaved fl... 19445513
Caspase-3 IC50 = 10.0 nM 8.0 Inhibition of human recombinant caspase 3 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