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Compound Detail

CHEMBL442714

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O=C(CN1CC(CO)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL442714
Phase Preclinical
Structure Type MOL
InChI Key GLJXUMWCEIUJCI-QHEXFSSWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
-0.16
ALogP
7
HBA
4
HBD
145.3
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O7
MW 467.48
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.05

Activity Summary

IC50 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 IC50 7.66 7.66 22.0 1
THP-1
CHEMBL614245
 IC50 6.26 6.26 543.0 1
Caspase-8
CHEMBL3776
 IC50 5.68 5.68 2110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 IC50 = 22.0 nM 7.66 Inhibition of ICE 17127070
THP-1 IC50 = 543.0 nM 6.26 Inhibition of IL1-beta production in THP1 cells 17127070
Caspase-8 IC50 = 2110.0 nM 5.68 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-3 1
17127070 10.1016/j.bmc.2006.11.011 Caspase-8 1
17127070 10.1016/j.bmc.2006.11.011 THP-1 1

Data from ChEMBL 36 via Core Engine