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Compound Detail

CHEMBL1783747

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Cc1ccc(NC(=O)[C@H](CC2CCCCC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1783747
Phase Preclinical
Structure Type MOL
InChI Key CMVJPDGJFABMKS-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
3.88
ALogP
6
HBA
1
HBD
98.1
PSA (Ų)
0.70
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 C23H31N3O4S
MW 445.59
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

EC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 EC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 EC50 = 240.0 nM 6.62 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