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Compound Detail

CHEMBL1783751

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CC(C)S(=O)(=O)c1ccn([C@@H](CC2CCCC2)C(=O)Nc2ccccn2)c(=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783751
Phase Preclinical
Structure Type MOL
InChI Key KJRHORYIQZIXHO-SFHVURJKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.19
ALogP
6
HBA
1
HBD
98.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N3O4S
MW 417.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.19

Activity Summary

EC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 600.0 nM 6.22 Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophoto... 19435665

Literature References

PubMed DOI Target Context # Activities
19435665 10.1016/j.bmcl.2009.04.107 Hexokinase-4 2

Data from ChEMBL 36 via Core Engine