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Compound Detail

CHEMBL247567

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CC(=O)OCC(OC(C)=O)C(=O)C(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL247567
Phase Preclinical
Structure Type MOL
InChI Key RJTZPRQEDHJPHV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

216.2
MW (Da)
-0.36
ALogP
6
HBA
0
HBD
86.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H12O6
MW 216.19
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.86

Activity Summary

IC50 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vibrio harveyi
CHEMBL613174
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vibrio harveyi IC50 = 2400.0 nM 5.62 Induction of bioluminescence in Vibrio harveyi after 4 hrs by beta-Gal reporter ... 17169556

Literature References

PubMed DOI Target Context # Activities
17169556 10.1016/j.bmcl.2006.11.076 Vibrio harveyi 1

Data from ChEMBL 36 via Core Engine