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Compound Detail

CHEMBL1164970

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CS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2nc(C3CC3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164970
Phase Preclinical
Structure Type MOL
InChI Key GSXKUTNJRQRUSE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
3.96
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N2O4S2
MW 434.58
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

EC50 1 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 5.87 5.87 1350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 1350.0 nM 5.87 Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpres... 20472448

Literature References

PubMed DOI Target Context # Activities
20472448 10.1016/j.bmc.2010.04.038 Hexokinase-4 2

Data from ChEMBL 36 via Core Engine