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Compound Detail

CHEMBL5176753

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

Basic Information

ChEMBL ID CHEMBL5176753
Phase Preclinical
Structure Type MOL
InChI Key XAPQQYQERZCOIC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

377.3
MW (Da)
0.24
ALogP
7
HBA
4
HBD
158.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11NO8S
MW 377.33
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.06

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate kinase PKLR
CHEMBL1075126
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate kinase PKLR IC50 = 200.0 nM 6.7 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 3

Data from ChEMBL 36 via Core Engine