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Compound Detail

CHEMBL451707

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COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451707
Phase Preclinical
Structure Type MOL
InChI Key UYCWETIUOAGWIL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
3.50
ALogP
7
HBA
0
HBD
76.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20O7
MW 372.37
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.78

Activity Summary

IC50 3 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocyte
CHEMBL614076
 IC50 4.8 4.8 16000.0 1
HT-29
CHEMBL384
 IC50 4.55 4.55 28000.0 1
3T3-L1
CHEMBL614510
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocyte IC50 = 16000.0 nM 4.8 Inhibition of TNFalpha expression in LPS-stimulated human monocytes treated 30 m... 10096854
HT-29 IC50 = 28000.0 nM 4.55 Anticancer activity against human HT-29 cells after 72 hrs by MTT assay 19054677
3T3-L1 IC50 = 43000.0 nM 4.37 Anticorpulence activity against mouse 3T3L1 cells assessed as inhibition of lipi... 19054677

Literature References

PubMed DOI Target Context # Activities
19054677 10.1016/j.bmc.2008.11.039 HT-29 1
19054677 10.1016/j.bmc.2008.11.039 3T3-L1 1
10096854 10.1021/np980431j Monocyte 1

Data from ChEMBL 36 via Core Engine