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Compound Detail

CHEMBL4068048

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CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(C)(C)O)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068048
Phase Preclinical
Structure Type MOL
InChI Key HSCYTJFBHDPMPT-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

520.6
MW (Da)
4.34
ALogP
7
HBA
2
HBD
125.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N4O5S
MW 520.61
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.61

Activity Summary

EC50 8 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 8.68 8.13 2.1 4
Hexokinase-4
CHEMBL3882
 EC50 8.41 7.895 3.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 2.1 nM 8.68 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 3.9 nM 8.41 Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxygl... 28284804
Hexokinase-4 EC50 = 4.8 nM 8.32 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 5.2 nM 8.28 Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2... 28284804
Hexokinase-4 EC50 = 9.8 nM 8.01 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 31.0 nM 7.51 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 34.0 nM 7.47 Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2... 28284804
Hexokinase-4 EC50 = 38.0 nM 7.42 Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxygl... 28284804

Literature References

PubMed DOI Target Context # Activities
28284804 10.1016/j.bmcl.2016.10.085 Hexokinase-4 12

Data from ChEMBL 36 via Core Engine