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Compound Detail

CHEMBL4086771

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Cc1cnc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(C4CCC(=O)N4C)cc3[nH]2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4086771
Phase Preclinical
Structure Type MOL
InChI Key FSFGCNSEUFOTBJ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
4.48
ALogP
7
HBA
1
HBD
105.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4O4S2
MW 482.59
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.01

Activity Summary

EC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 9.0 8.5075 1.0 4
Hexokinase-4
CHEMBL3882
 EC50 7.8 7.505 16.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 1.0 nM 9.0 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 3.8 nM 8.42 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 4.5 nM 8.35 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 5.5 nM 8.26 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 16.0 nM 7.8 Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2... 28284804
Hexokinase-4 EC50 = 21.0 nM 7.68 Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxygl... 28284804
Hexokinase-4 EC50 = 37.0 nM 7.43 Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxygl... 28284804
Hexokinase-4 EC50 = 77.0 nM 7.11 Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2... 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