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Compound Detail

CHEMBL5276754

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COc1cccc(C(=O)/C=C/c2ccc(O/N=C(\C)c3cccc4ccccc34)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5276754
Phase Preclinical
Structure Type MOL
InChI Key UBFCJFYFVUYBRC-JSDBNSJWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
6.55
ALogP
4
HBA
0
HBD
47.9
PSA (Ų)
0.15
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H23NO3
MW 421.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.39

Activity Summary

IC50 1 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 42.0 nM 7.38 Inhibition of human MAO-B using benzylamine as substrate 32920430

Literature References

PubMed DOI Target Context # Activities
32920430 10.1016/j.ejmech.2020.112650 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine