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Compound Detail

CHEMBL39624

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COc1cc(-c2cccc(C(C)=O)c2)ccc1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39624
Phase Preclinical
Structure Type MOL
InChI Key TZQDLIYVUQQDPB-FMIVXFBMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
5.49
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26O6
MW 446.50
Aromatic Rings 3
Heavy Atoms 33

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor receptor superfamily member 1A
CHEMBL3378
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor receptor superfamily member 1A IC50 = 4000.0 nM 5.4 Inhibition of TNF-alpha-induced VCAM-1 expression 15006393

Literature References

PubMed DOI Target Context # Activities
15006393 10.1016/j.bmcl.2004.01.021 Tumor necrosis factor receptor superfamily member 1A 1
15006393 10.1016/j.bmcl.2004.01.021 No relevant target 1

Data from ChEMBL 36 via Core Engine