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Compound Detail

CHEMBL5275768

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Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5275768
Phase Preclinical
Structure Type MOL
InChI Key IQVWSROYHAVGAA-SOFGYWHQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
3.66
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16O3
MW 280.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.39

Activity Summary

IC50 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 3.4 nM 8.47 Inhibition of human MAO-B 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