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Compound Detail

CHEMBL454662

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COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454662
Phase Preclinical
Structure Type MOL
InChI Key UOIUXHFXWVZDEI-WTJGCYTNSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
4.44
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20O4
MW 336.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.65

Activity Summary

IC50 3 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.28 6.28 530.0 2
Beta-secretase 1
CHEMBL4822
 IC50 5.78 5.78 1650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 530.0 nM 6.28 Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide as... 26696252
Glycogen synthase kinase-3 beta IC50 = 530.0 nM 6.28 Inhibition of Glycogen synthase kinase-3 beta (unknown origin) 30616053
Beta-secretase 1 IC50 = 1650.0 nM 5.78 Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated for... 26696252

Literature References

PubMed DOI Target Context # Activities
36996713 10.1016/j.ejmech.2023.115297 Microglia 6
36996713 10.1016/j.ejmech.2023.115297 SH-SY5Y 3
18678491 10.1016/j.bmc.2008.07.054 A549 2
36996713 10.1016/j.ejmech.2023.115297 Unchecked 2
26696252 10.1021/acs.jmedchem.5b00894 Unchecked 2
26696252 10.1021/acs.jmedchem.5b00894 ADMET 2
21070043 10.1021/jm1004545 Unchecked 1
26696252 10.1021/acs.jmedchem.5b00894 Glycogen synthase kinase-3 beta 1
26696252 10.1021/acs.jmedchem.5b00894 Beta-secretase 1 1
21070043 10.1021/jm1004545 A549 1
26696252 10.1021/acs.jmedchem.5b00894 No relevant target 1
21601463 10.1016/j.bmc.2011.04.055 Radical scavenging activity 1
30616053 10.1016/j.ejmech.2018.12.073 Glycogen synthase kinase-3 beta 1
18678491 10.1016/j.bmc.2008.07.054 HepG2 1
18678491 10.1016/j.bmc.2008.07.054 MCF7 1
18678491 10.1016/j.bmc.2008.07.054 Unchecked 1
36996713 10.1016/j.ejmech.2023.115297 Keap1/Nrf2 1
36996713 10.1016/j.ejmech.2023.115297 Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine