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

CHEMBL482634

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
O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482634
Phase Preclinical
Structure Type MOL
InChI Key HXVBMQXTZCPQKT-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

455.3
MW (Da)
2.74
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16Cl2N2O5S
MW 455.32
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.84

Activity Summary

IC50 3 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 5.84 5.84 1430.0 2
Caspase-7
CHEMBL3468
 IC50 5.65 5.65 2233.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 1430.0 nM 5.84 Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogeni... 19326941
Caspase-3 IC50 = 1445.44 nM 5.84 Inhibition of caspase3 22503362
Caspase-7 IC50 = 2233.0 nM 5.65 Inhibition of human recombinant caspase 7 assessed as accumulation of fluorogeni... 19326941

Literature References

PubMed DOI Target Context # Activities
19326941 10.1021/jm900135r Caspase-3 1
19326941 10.1021/jm900135r Caspase-7 1
19326941 10.1021/jm900135r Caspase-6 1
19326941 10.1021/jm900135r Caspase-1 1
19326941 10.1021/jm900135r Caspase-8 1
22503362 10.1016/j.bmc.2012.03.041 Caspase-3 1

Data from ChEMBL 36 via Core Engine