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Compound Detail

CHEMBL419614

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CCOC(=O)c1c(-c2ccccc2)nnc2c1C(=O)c1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419614
Phase Preclinical
Structure Type MOL
InChI Key JYUVJMYEGXFLJW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
3.53
ALogP
5
HBA
0
HBD
69.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N2O3
MW 330.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.34

Activity Summary

IC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 5300.0 nM 5.28 Ability to inhibit Monoamine oxidase B enzyme 7562919

Literature References

PubMed DOI Target Context # Activities
7562919 10.1021/jm00019a018 Amine oxidase [flavin-containing] A 2
7562919 10.1021/jm00019a018 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine