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Compound Detail

CHEMBL4483049

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CS(=O)(=O)c1ccc([C@@]2(C(=O)Nc3nccs3)C[C@H]2C2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4483049
Phase Preclinical
Structure Type MOL
InChI Key GSCWRMDHCYJPDA-PXNSSMCTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

404.6
MW (Da)
4.02
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O3S2
MW 404.56
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.87

Activity Summary

Kd 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 Kd 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 Kd = 400.0 nM 6.4 Displacement of TAFMT from human pancreatic N-terminal His6-tagged glucokinase i... 27391254

Literature References

PubMed DOI Target Context # Activities
27391254 10.1021/acs.jmedchem.6b00632 Hexokinase-4 5

Data from ChEMBL 36 via Core Engine