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Compound Detail

CHEMBL596041

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COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL596041
Phase Preclinical
Structure Type MOL
InChI Key ZKYRYELHPFTZTI-SOFGYWHQSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.63
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22O6
MW 358.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.10

Activity Summary

IC50 6 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.96 5.96 1100.0 1
RAW264.7
CHEMBL612557
 IC50 5.68 5.286 2100.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human K562 cells after 5 days by MTT assay 19837593
RAW264.7 IC50 = 2100.0 nM 5.68 Antiinflammatory activity in LPS-induced mouse RAW264.7 cells assessed as inhibi... 38911149
RAW264.7 IC50 = 4000.0 nM 5.4 Antiinflammatory activity in LPS-induced mouse RAW264.7 cells assessed as inhibi... 38911149
RAW264.7 IC50 = 4600.0 nM 5.34 Antiinflammatory activity in LPS-induced mouse RAW264.7 cells assessed as inhibi... 38911149
RAW264.7 IC50 = 7900.0 nM 5.1 Antiinflammatory activity in LPS-induced mouse RAW264.7 cells assessed as inhibi... 38911149
RAW264.7 IC50 = 12300.0 nM 4.91 Antiinflammatory activity in LPS-induced mouse RAW264.7 cells assessed as inhibi... 38911149

Literature References

PubMed DOI Target Context # Activities
38911149 10.1039/d4md00011k RAW264.7 16
20034800 10.1016/j.bmc.2009.12.019 MDA-MB-231 3
31610374 10.1016/j.ejmech.2019.111752 No relevant target 2
38911149 10.1039/d4md00011k Unchecked 2
19837593 10.1016/j.bmc.2009.09.039 K562 1
20034800 10.1016/j.bmc.2009.12.019 MCF7 1
31610374 10.1016/j.ejmech.2019.111752 Unchecked 1
31610374 10.1016/j.ejmech.2019.111752 MCF7 1
31610374 10.1016/j.ejmech.2019.111752 NCI-H460 1

Data from ChEMBL 36 via Core Engine