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Compound Detail

CHEMBL5570795

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CC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5570795
Phase Preclinical
Structure Type MOL
InChI Key IQMJRVASBDOVFL-VUIBPRDZSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

618.7
MW (Da)
1.13
ALogP
8
HBA
5
HBD
197.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H38N4O9S
MW 618.71
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness -0.43

Activity Summary

IC50 1 meas. best 6.16
Ki 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-1
CHEMBL4801
 Ki 8.4 8.4 4.0 1
Caspase-1
CHEMBL4801
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-1 Ki = 4.0 nM 8.4 Binding affinity to caspase-1 (unknown origin) assessed as inhibition constant 37857145
Caspase-1 IC50 = 700.0 nM 6.16 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