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Compound Detail

CHEMBL5186706

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CSCCC(NS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5186706
Phase Preclinical
Structure Type MOL
InChI Key XONKGDIAVYIUIF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
1.36
ALogP
8
HBA
4
HBD
158.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO8S2
MW 451.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate kinase PKLR
CHEMBL1075126
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate kinase PKLR IC50 = 1400.0 nM 5.85 Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based l... 35290845

Literature References

PubMed DOI Target Context # Activities
35290845 10.1016/j.ejmech.2022.114270 Pyruvate kinase PKLR 2

Data from ChEMBL 36 via Core Engine