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Compound Detail

CHEMBL1165692

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CC(C)(C)c1csc(NC(=O)C(CC2CCOCC2)c2ccc(S(C)(=O)=O)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1165692
Phase Preclinical
Structure Type MOL
InChI Key BCOLACLNEZWNJQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
4.38
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N2O4S2
MW 450.63
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

EC50 1 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 5.53 5.53 2930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 2930.0 nM 5.53 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