Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5564598

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cccc(S(=O)(=O)N[C@H](C=O)CC(=O)O)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5564598
Phase Preclinical
Structure Type MOL
InChI Key DUKWIKJCKVNLHC-AWEZNQCLSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
1.98
ALogP
4
HBA
2
HBD
100.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO5S
MW 347.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.19

Activity Summary

IC50 1 meas. best 4.46
Ki 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 5.72 5.72 1900.0 1
Caspase-1
CHEMBL4801
 IC50 4.46 4.46 34400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 1900.0 nM 5.72 Binding affinity to caspase-1 (unknown origin) assessed as inhibition constant 37857145
Caspase-1 IC50 = 34400.0 nM 4.46 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