Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4078915

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1C(=O)CCC1c1cc2[nH]c(-c3cnccn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078915
Phase Preclinical
Structure Type MOL
InChI Key SWHHKLQQVAMTGD-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
3.51
ALogP
7
HBA
1
HBD
118.1
PSA (Ų)
0.48
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 C23H21N5O4S
MW 463.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.87

Activity Summary

EC50 8 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 8.38 7.95 4.2 4
Hexokinase-4
CHEMBL3882
 EC50 8.14 7.0525 7.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 4.2 nM 8.38 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 = 7.2 nM 8.14 Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxygl... 28284804
Hexokinase-4 EC50 = 18.0 nM 7.75 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 23.0 nM 7.64 Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2... 28284804
Hexokinase-4 EC50 = 48.0 nM 7.32 Activation of recombinant human glucokinase assessed as conversion of D-glucose ... 28284804
Hexokinase-4 EC50 = 247.0 nM 6.61 Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxygl... 28284804
Hexokinase-4 EC50 = 1510.0 nM 5.82 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