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Compound Detail

CHEMBL570096

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COc1cc(OC)cc(C(=O)/C=C/c2ccc(OC)c(O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL570096
Phase Preclinical
Structure Type MOL
InChI Key YNROQRRBBZIOQV-GQCTYLIASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
3.31
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18O5
MW 314.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.30

Activity Summary

IC50 1 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8100.0 nM 5.09 Inhibition of TNFalpha induced NF-kappaB activation in human A549 cells by lucif... 19883086

Literature References

PubMed DOI Target Context # Activities
19883086 10.1021/jm901278z Unchecked 1
19883086 10.1021/jm901278z NCI-H2009 1
19883086 10.1021/jm901278z A549 1

Data from ChEMBL 36 via Core Engine