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Compound Detail

CHEMBL5431945

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Cc1ccc(NC(=O)c2coc3cccc(O)c3c2=O)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5431945
Phase Preclinical
Structure Type MOL
InChI Key LNUVNZARJGHRFT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
3.37
ALogP
4
HBA
2
HBD
79.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO4
MW 309.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.58

Activity Summary

IC50 1 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.81 7.81 15.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 15.4 nM 7.81 Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by... 35772321

Literature References

PubMed DOI Target Context # Activities
35772321 10.1016/j.ejmech.2022.114507 SH-SY5Y 2
35772321 10.1016/j.ejmech.2022.114507 No relevant target 2
35772321 10.1016/j.ejmech.2022.114507 Amine oxidase [flavin-containing] A 1
35772321 10.1016/j.ejmech.2022.114507 Amine oxidase [flavin-containing] B 1
35772321 10.1016/j.ejmech.2022.114507 Unchecked 1
35772321 10.1016/j.ejmech.2022.114507 ADMET 1

Data from ChEMBL 36 via Core Engine