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Compound Detail

CHEMBL4759549

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COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccc(C)cc2)n3C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4759549
Phase Preclinical
Structure Type MOL
InChI Key AZLUCDJLRRAWHQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

484.0
MW (Da)
5.01
ALogP
6
HBA
2
HBD
89.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22ClN3O4S
MW 483.98
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fructose-1,6-bisphosphatase 1
CHEMBL3975
 IC50 7.15 7.15 71.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fructose-1,6-bisphosphatase 1 IC50 = 71.0 nM 7.15 Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using F... 32820629

Literature References

PubMed DOI Target Context # Activities
32820629 10.1021/acs.jmedchem.0c00726 Fructose-1,6-bisphosphatase 1 2

Data from ChEMBL 36 via Core Engine