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Compound Detail

CHEMBL422379

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O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422379
Phase Preclinical
Structure Type MOL
InChI Key LPNMHHHHHHDQDN-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
1.49
ALogP
6
HBA
3
HBD
138.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O7S
MW 448.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.52

Activity Summary

IC50 2 meas. best 4.14
Ki 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 4.96 4.96 11000.0 2
Caspase-1
CHEMBL4801
 IC50 4.14 4.14 73000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 11000.0 nM 4.96 Inhibitory activity against caspase-1 14741295
Caspase-1 Ki = 11000.0 nM 4.96 Binding affinity to caspase-1 (unknown origin) assessed as inhibition constant 37857145
Caspase-1 IC50 = 73000.0 nM 4.14 Inhibitory activity against caspase-1 14741295
Caspase-1 IC50 = 73000.0 nM 4.14 Inhibition of Caspase-1 (unknown origin) 37857145

Literature References

PubMed DOI Target Context # Activities
14741295 10.1016/j.bmcl.2003.10.065 Caspase-1 2
37857145 10.1016/j.ejmech.2023.115861 Caspase-1 2

Data from ChEMBL 36 via Core Engine