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Compound Detail

CHEMBL5440373

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C#CCN(C)CCCOc1cccc(N(CCC)C(=O)c2cc(C(C)C)c(O)cc2O)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5440373
Phase Preclinical
Structure Type MOL
InChI Key MVTXXOOTKNXRHK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

473.0
MW (Da)
5.27
ALogP
5
HBA
2
HBD
73.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33ClN2O4
MW 473.01
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL3681
 IC50 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 880.0 nM 6.06 Inhibition of MAO A in mouse GL26 cells preincubated for 20 mins followed by 14C... 37172473

Literature References

PubMed DOI Target Context # Activities
37172473 10.1016/j.ejmech.2023.115459 Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine