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Compound Detail

CHEMBL5573649

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O=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1-c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5573649
Phase Preclinical
Structure Type MOL
InChI Key GWNHGXUAHVPJPQ-HNNXBMFYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
2.83
ALogP
4
HBA
2
HBD
100.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17NO5S
MW 383.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 4.94
Ki 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 5.16 5.16 6900.0 1
Caspase-1
CHEMBL4801
 IC50 4.94 4.94 11400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 6900.0 nM 5.16 Binding affinity to caspase-1 (unknown origin) assessed as inhibition constant 37857145
Caspase-1 IC50 = 11400.0 nM 4.94 Inhibition of Caspase-1 (unknown origin) 37857145

Literature References

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

Data from ChEMBL 36 via Core Engine