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Compound Detail

CHEMBL1783754

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O=C(Nc1cnccn1)[C@H](CC1CCCC1)n1ccc(S(=O)(=O)C2CC2)cc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783754
Phase Preclinical
Structure Type MOL
InChI Key RHOIHUXZSCISTE-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
2.33
ALogP
7
HBA
1
HBD
111.0
PSA (Ų)
0.74
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 C20H24N4O4S
MW 416.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.11

Activity Summary

EC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 1300.0 nM 5.89 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