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Compound Detail

CHEMBL499303

(-)-(R)-MELLEIN
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C[C@@H]1Cc2cccc(O)c2C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL499303
Name (-)-(R)-MELLEIN
Phase Preclinical
Structure Type MOL
InChI Key KWILGNNWGSNMPA-ZCFIWIBFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

178.2
MW (Da)
1.49
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H10O3
MW 178.19
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 1.57

Activity Summary

IC50 2 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.21 5.21 6200.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 6200.0 nM 5.21 Inhibition of human recombinant MAOA using kynuramine as substrate incubated for... 30975503
Amine oxidase [flavin-containing] B IC50 = 50000.0 nM 4.3 Inhibition of human recombinant MAOB using kynuramine as substrate incubated for... 30975503

Literature References

PubMed DOI Target Context # Activities
26905094 10.1021/acs.jnatprod.5b00691 Mycolicibacterium smegmatis 8
- 10.1016/S0953-7562(09)80766-1 Priestia megaterium 1
26905094 10.1021/acs.jnatprod.5b00691 Escherichia coli 1
26905094 10.1021/acs.jnatprod.5b00691 Staphylococcus aureus 1
30975503 10.1016/j.bmc.2019.03.060 Unchecked 1
30975503 10.1016/j.bmc.2019.03.060 Amine oxidase [flavin-containing] B 1
30975503 10.1016/j.bmc.2019.03.060 Amine oxidase [flavin-containing] A 1
- 10.1016/S0953-7562(09)80766-1 Microbotryum violaceum 1
- 10.1016/S0953-7562(09)80766-1 Escherichia coli 1
9917295 10.1021/np980341e Aspergillus pseudoglaucus 1
- 10.1016/S0953-7562(09)80766-1 Mycotypha microspora 1
- 10.1016/S0953-7562(09)80766-1 Aspergillus pseudoglaucus 1
- 10.1016/S0953-7562(09)80766-1 [Chlorella] fusca 1
- 10.1016/S0953-7562(09)80766-1 Lepidium sativum 1
- 10.1016/S0953-7562(09)80766-1 Medicago sativa 1
18636777 10.1021/np800192f Saccharomyces cerevisiae 1
18636777 10.1021/np800192f Choristoneura fumiferana 1

Data from ChEMBL 36 via Core Engine