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Compound Detail

CHEMBL121770

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CC(=O)Oc1cccc2c1C(OC(C)=O)c1c(cccc1OC(C)=O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121770
Phase Preclinical
Structure Type MOL
InChI Key GLQBFFQFXMNLLL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.09
ALogP
6
HBA
0
HBD
78.9
PSA (Ų)
0.62
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 C20H18O6
MW 354.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.60

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 500.0 nM 6.3 Antiproliferative (inhibition of cell growth) activity against HaCaT cells (huma... 9371243

Literature References

PubMed DOI Target Context # Activities
9371243 10.1021/jm970292n Molecular identity unknown 2
9371243 10.1021/jm970292n HaCaT 2
9371243 10.1021/jm970292n No relevant target 1
9371243 10.1021/jm970292n Arachidonate 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine