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Compound Detail

CHEMBL4563460

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CCN(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2OC(=O)N(C)CC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4563460
Phase Preclinical
Structure Type MOL
InChI Key HZIVYLGDVOIEJK-CCEZHUSRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.48
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O5
MW 410.47
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 5.92 5.92 1200.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 1200.0 nM 5.92 Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as susbtrate ... 31229875
Amine oxidase [flavin-containing] B IC50 = 3700.0 nM 5.43 Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... 31229875

Literature References

PubMed DOI Target Context # Activities
31229875 10.1016/j.ejmech.2019.06.026 No relevant target 6
31229875 10.1016/j.ejmech.2019.06.026 Cholinesterase 4
31229875 10.1016/j.ejmech.2019.06.026 Unchecked 2
31229875 10.1016/j.ejmech.2019.06.026 PC-12 2
31229875 10.1016/j.ejmech.2019.06.026 Acetylcholinesterase 1
31229875 10.1016/j.ejmech.2019.06.026 Amine oxidase [flavin-containing] B 1
31229875 10.1016/j.ejmech.2019.06.026 Amine oxidase [flavin-containing] A 1
31229875 10.1016/j.ejmech.2019.06.026 Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine