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Compound Detail

CHEMBL67818

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CC(=O)Oc1cccc(-c2cc3cc(OC(C)=O)ccc3oc2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67818
Phase Preclinical
Structure Type MOL
InChI Key HRQARCVWFXPLAT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

338.3
MW (Da)
3.31
ALogP
6
HBA
0
HBD
82.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14O6
MW 338.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glyceraldehyde-3-phosphate dehydrogenase
CHEMBL2284
 IC50 4.77 4.77 16982.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glyceraldehyde-3-phosphate dehydrogenase IC50 = 16982.44 nM 4.77 Inhibitory concentration against glyceraldehyde-3-phosphate dehydrogenase was de... 15081008

Literature References

PubMed DOI Target Context # Activities
15081008 10.1016/j.bmcl.2004.02.025 Glyceraldehyde-3-phosphate dehydrogenase 1

Data from ChEMBL 36 via Core Engine