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

CHEMBL521801

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
COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521801
Phase Preclinical
Structure Type MOL
InChI Key QIDCJSGPFYWCQP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
3.22
ALogP
6
HBA
0
HBD
114.5
PSA (Ų)
0.50
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 C24H22N4O4S
MW 462.53
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.40

Activity Summary

IC50 3 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-6
CHEMBL3308
 IC50 6.26 6.26 545.0 1
Caspase-7
CHEMBL3468
 IC50 5.94 5.94 1147.0 1
Caspase-3
CHEMBL2334
 IC50 5.85 5.85 1405.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-6 IC50 = 545.0 nM 6.26 Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogeni... 19326941
Caspase-7 IC50 = 1147.0 nM 5.94 Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogeni... 19326941
Caspase-3 IC50 = 1405.0 nM 5.85 Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogeni... 19326941

Literature References

PubMed DOI Target Context # Activities
19326941 10.1021/jm900135r Caspase-6 1
19326941 10.1021/jm900135r Caspase-7 1
19326941 10.1021/jm900135r Caspase-3 1
19326941 10.1021/jm900135r Caspase-1 1
19326941 10.1021/jm900135r Caspase-8 1

Data from ChEMBL 36 via Core Engine