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Compound Detail

CHEMBL63443

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COc1cc(/C=C/c2cc(OC)c(OC)cc2OC)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL63443
Phase Preclinical
Structure Type MOL
InChI Key GJUAWVFHMLXTKN-VOTSOKGWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.90
ALogP
5
HBA
0
HBD
46.1
PSA (Ų)
0.72
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 C19H22O5
MW 330.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.15

Activity Summary

IC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 7400.0 nM 5.13 Inhibitory effect on PGE-2 production in LPS-stimulated RAW264.7 cells 15080988

Literature References

PubMed DOI Target Context # Activities
15080988 10.1016/j.bmcl.2004.02.038 RAW264.7 1

Data from ChEMBL 36 via Core Engine