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Compound Detail

CHEMBL244229

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O=C(CN1CC(CSCc2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)OC1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244229
Phase Preclinical
Structure Type MOL
InChI Key MFLPCWJZGMOISU-WKEDTZOBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

573.7
MW (Da)
2.78
ALogP
7
HBA
3
HBD
125.0
PSA (Ų)
0.27
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 C31H31N3O6S
MW 573.67
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.30

Activity Summary

IC50 3 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 IC50 8.1 8.1 8.0 1
THP-1
CHEMBL614245
 IC50 5.89 5.89 1284.0 1
Caspase-8
CHEMBL3776
 IC50 5.79 5.79 1606.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 IC50 = 8.0 nM 8.1 Inhibition of ICE 17127070
THP-1 IC50 = 1284.0 nM 5.89 Inhibition of IL1-beta production in THP1 cells 17127070
Caspase-8 IC50 = 1606.0 nM 5.79 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