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Compound Detail

CHEMBL411758

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O=C(CN1CC(CNCc2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411758
Phase Preclinical
Structure Type MOL
InChI Key IHEDPKWYVCBBNQ-WKEDTZOBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

556.6
MW (Da)
1.64
ALogP
7
HBA
4
HBD
137.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32N4O6
MW 556.62
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.26

Activity Summary

IC50 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 IC50 8.15 8.15 7.0 1
THP-1
CHEMBL614245
 IC50 6.63 6.63 232.0 1
Caspase-8
CHEMBL3776
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 IC50 = 7.0 nM 8.15 Inhibition of ICE 17127070
THP-1 IC50 = 232.0 nM 6.63 Inhibition of IL1-beta production in THP1 cells 17127070
Caspase-8 IC50 = 10000.0 nM 5.0 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