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Compound Detail

CHEMBL242298

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O=C[C@H](CC(=O)O)NC(=O)[C@@H]1COC[C@@H]2C/C=C\C[C@H](NC(=O)c3nccc4ccccc34)C(=O)N21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242298
Phase Preclinical
Structure Type MOL
InChI Key JTOUOJVZXWFMAS-ZCLUCBIVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
0.44
ALogP
7
HBA
3
HBD
155.0
PSA (Ų)
0.37
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 C25H26N4O7
MW 494.50
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness 0.11

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 IC50 8.52 8.52 3.0 1
THP-1
CHEMBL614245
 IC50 6.74 6.74 182.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 IC50 = 3.0 nM 8.52 Inhibition of ICE 17127070
THP-1 IC50 = 182.0 nM 6.74 Inhibition of IL1-beta production in THP1 cells 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 THP-1 1

Data from ChEMBL 36 via Core Engine