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Compound Detail

CHEMBL3764668

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CS(=O)(=O)c1ccc(C(CC2CCCC2)c2cc3cc(Br)cnc3[nH]2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3764668
Phase Preclinical
Structure Type MOL
InChI Key LMEULCGFTKAMLF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

481.8
MW (Da)
6.09
ALogP
3
HBA
1
HBD
62.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22BrClN2O2S
MW 481.84
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.89

Activity Summary

EC50 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 6.94 6.94 115.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 115.0 nM 6.94 Activation of recombinant human glucokinase assessed as NADPH formation using gl... 26685731

Literature References

PubMed DOI Target Context # Activities
26685731 10.1021/acs.jmedchem.5b01594 Hexokinase-4 3

Data from ChEMBL 36 via Core Engine