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Compound Detail

CHEMBL610055

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COc1cc(O)c(C(=O)/C=C/c2ccc(C)cc2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610055
Phase Preclinical
Structure Type MOL
InChI Key PWVBSDQARMAGHJ-CMDGGOBGSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.61
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H18O4
MW 298.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.45

Activity Summary

IC50 3 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.2 5.2 6300.0 1
Unchecked
CHEMBL612545
 IC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 6300.0 nM 5.2 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells measur... 32208222
Unchecked IC50 = 53000.0 nM 4.28 Inhibition of soybean 5-lipoxygenase by UV-absorbance based enzyme assay 19853459

Literature References

PubMed DOI Target Context # Activities
19853459 10.1016/j.bmc.2009.10.002 Radical scavenging activity 4
19853459 10.1016/j.bmc.2009.10.002 NON-PROTEIN TARGET 3
32208222 10.1016/j.ejmech.2020.112216 RAW264.7 3
19853459 10.1016/j.bmc.2009.10.002 Unchecked 1
19853459 10.1016/j.bmc.2009.10.002 No relevant target 1

Data from ChEMBL 36 via Core Engine