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Compound Detail

CHEMBL4792421

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COc1cc2c(cc1OC)/C(=C/c1ccc(O)c(N3CCCCC3)c1)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4792421
Phase Preclinical
Structure Type MOL
InChI Key WFZNQKMCQCNIQD-ODLFYWEKSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
4.07
ALogP
6
HBA
1
HBD
68.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23NO5
MW 381.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.21

Activity Summary

IC50 1 meas. best 5.23
Ki 1 meas. best 10.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 Ki 10.09 10.09 0.1 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.23 5.23 5880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Ki = 0.082 nM 10.09 Competitive inhibition of Electrophorus electricus AChE using varying levels of ... 33640707
Amine oxidase [flavin-containing] B IC50 = 5880.0 nM 5.23 Inhibition of recombinant human MAOB using kynuramine as substrate preincubated ... 33640707

Literature References

PubMed DOI Target Context # Activities
33640707 10.1016/j.bmc.2021.116074 No relevant target 6
33640707 10.1016/j.bmc.2021.116074 PC-12 4
33640707 10.1016/j.bmc.2021.116074 Acetylcholinesterase 3
33640707 10.1016/j.bmc.2021.116074 Mus musculus 3
33640707 10.1016/j.bmc.2021.116074 Amyloid-beta precursor protein 2
33640707 10.1016/j.bmc.2021.116074 Butyrylcholinesterase 1
33640707 10.1016/j.bmc.2021.116074 Amine oxidase [flavin-containing] B 1
33640707 10.1016/j.bmc.2021.116074 Amine oxidase [flavin-containing] A 1
33640707 10.1016/j.bmc.2021.116074 Unchecked 1
33640707 10.1016/j.bmc.2021.116074 Plasma 1
33640707 10.1016/j.bmc.2021.116074 ADMET 1

Data from ChEMBL 36 via Core Engine