Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1165056

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2csc(NC(=O)C(CC3CCOCC3)c3ccc(S(C)(=O)=O)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1165056
Phase Preclinical
Structure Type MOL
InChI Key GQCUFUQRUVNCOD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
4.76
ALogP
7
HBA
1
HBD
94.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N2O5S2
MW 500.64
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.30

Activity Summary

EC50 1 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 5.98 5.98 1040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 1040.0 nM 5.98 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