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Compound Detail

CHEMBL5429790

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O=S(=O)(Nc1ccc(O)c(O)c1)c1cc(O)c(O)cc1-c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5429790
Phase Preclinical
Structure Type MOL
InChI Key FRCXHDDSXYTRGS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
2.39
ALogP
8
HBA
7
HBD
167.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO8S
MW 405.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.28

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate kinase PKLR
CHEMBL1075126
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate kinase PKLR IC50 = 120.0 nM 6.92 Inhibition of purified human PLK (unknown origin) assessed as ATP production by ... 36753880

Literature References

PubMed DOI Target Context # Activities
36753880 10.1016/j.ejmech.2023.115177 Pyruvate kinase PKLR 2

Data from ChEMBL 36 via Core Engine