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

CHEMBL242726

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=C(CN1CC=CC[C@H](NC(=O)c2cccc(Cl)c2)C1=O)N[C@H]1CC(=O)OC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242726
Phase Preclinical
Structure Type MOL
InChI Key IHBANUFEZLBSNC-QKBJIULESA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

421.8
MW (Da)
-0.02
ALogP
6
HBA
3
HBD
125.0
PSA (Ų)
0.45
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 C19H20ClN3O6
MW 421.84
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.58

Activity Summary

IC50 3 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 IC50 7.54 7.54 29.0 1
THP-1
CHEMBL614245
 IC50 6.42 6.42 383.0 1
Caspase-8
CHEMBL3776
 IC50 5.93 5.93 1184.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 IC50 = 29.0 nM 7.54 Inhibition of ICE 17127070
THP-1 IC50 = 383.0 nM 6.42 Inhibition of IL1-beta production in THP1 cells 17127070
Caspase-8 IC50 = 1184.0 nM 5.93 Inhibition of caspase 8 17127070

Literature References

PubMed DOI Target Context # Activities
17127070 10.1016/j.bmc.2006.11.011 Caspase-1 1
17127070 10.1016/j.bmc.2006.11.011 Caspase-8 1
17127070 10.1016/j.bmc.2006.11.011 THP-1 1
17127070 10.1016/j.bmc.2006.11.011 Caspase-3 1

Data from ChEMBL 36 via Core Engine