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

CHEMBL394351

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[C@@H](C(=O)N[C@H]1CC(=O)OC1O)N1CC=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394351
Phase Preclinical
Structure Type MOL
InChI Key CBORVVSGKICHTH-PKTPTRIFSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
0.87
ALogP
6
HBA
3
HBD
125.0
PSA (Ų)
0.46
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 C24H25N3O6
MW 451.48
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.12

Activity Summary

IC50 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 IC50 9.0 9.0 1.0 1
THP-1
CHEMBL614245
 IC50 7.44 7.44 36.0 1
Caspase-8
CHEMBL3776
 IC50 6.79 6.79 162.0 1
Caspase-3
CHEMBL2334
 IC50 5.12 5.12 7510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 IC50 = 1.0 nM 9.0 Inhibition of ICE 17127070
THP-1 IC50 = 36.0 nM 7.44 Inhibition of IL1-beta production in THP1 cells 17127070
Caspase-8 IC50 = 162.0 nM 6.79 Inhibition of caspase 8 17127070
Caspase-3 IC50 = 7510.0 nM 5.12 Inhibition of caspase 3 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