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Compound Detail

CHEMBL4534484

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CC(C)Oc1cc(OC(C)C)cc(C(=O)Nc2ccc(/C=C/C(=O)O)cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4534484
Phase Preclinical
Structure Type MOL
InChI Key QPBJKNYFDLQWPJ-SOFGYWHQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
4.01
ALogP
5
HBA
2
HBD
97.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O5
MW 384.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.85

Activity Summary

Kd 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hexokinase-4
CHEMBL3820
 Kd 6.14 6.14 720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hexokinase-4 Kd = 720.0 nM 6.14 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