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

CHEMBL64219

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=CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64219
Phase Preclinical
Structure Type MOL
InChI Key IFYVBOSZAAEVAD-INIZCTEOSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
2.63
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O5S
MW 426.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.15

Activity Summary

IC50 3 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 8.34 8.3133 4.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 4.6 nM 8.34 Inhibition of recombinant human caspase-3 11384246
Caspase-3 IC50 = 5.0 nM 8.3 Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... 19631549
Caspase-3 IC50 = 5.0 nM 8.3 Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... 19631549

Literature References

PubMed DOI Target Context # Activities
11384246 10.1021/jm0100537 IGROV-1 2
11384246 10.1021/jm0100537 C20/A4 2
19631549 10.1016/j.bmc.2009.06.069 Caspase-3 2
11384246 10.1021/jm0100537 Caspase-3 1

Data from ChEMBL 36 via Core Engine