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Compound Detail

CHEMBL1164519

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CC(C)c1nc(NC(=O)C(CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)sc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164519
Phase Preclinical
Structure Type MOL
InChI Key PQTMWNFGWWQCSK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

541.5
MW (Da)
5.50
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.48
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29BrN2O4S2
MW 541.53
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.05

Activity Summary

EC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 320.0 nM 6.5 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