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Compound Detail

CHEMBL3823220

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O=C(/C=C/c1cccc(O)c1)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823220
Phase Preclinical
Structure Type MOL
InChI Key BLEVPIDFNNFTHJ-CMDGGOBGSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
2.99
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H12O3
MW 240.26
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.48

Activity Summary

IC50 7 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.96 5.865 1100.0 2
Streptococcus mutans
CHEMBL612426
 IC50 4.5 4.345 32000.0 2
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.29 4.29 50900.0 1
Xanthine dehydrogenase/oxidase
CHEMBL3649
 IC50 4.04 4.04 91800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 1100.0 nM 5.96 Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse... 31229875
Amine oxidase [flavin-containing] B IC50 = 1700.0 nM 5.77 Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cell... 36921526
Streptococcus mutans IC50 = 32000.0 nM 4.5 Growth inhibition of Streptococcus mutans UA159 after 16 hrs 27371109
Amine oxidase [flavin-containing] A IC50 = 50900.0 nM 4.29 Inhibition of human recombinant MAO-A expressed in baculovirus-infected BTI cell... 36921526
Streptococcus mutans IC50 = 64000.0 nM 4.19 Inhibition of biofilm formation of Streptococcus mutans UA159 after 16 hrs by cr... 27371109
Xanthine dehydrogenase/oxidase IC50 = 91800.0 nM 4.04 Inhibition of bovine milk xanthine oxidase pre-incubated for 30 mins followed by... 28655421

Literature References

PubMed DOI Target Context # Activities
27371109 10.1016/j.bmcl.2016.06.033 Streptococcus mutans 4
28655421 10.1016/j.bmcl.2017.01.053 No relevant target 2
31229875 10.1016/j.ejmech.2019.06.026 Unchecked 2
31229875 10.1016/j.ejmech.2019.06.026 Amyloid-beta precursor protein 1
36921526 10.1016/j.ejmech.2023.115253 No relevant target 1
36921526 10.1016/j.ejmech.2023.115253 Amyloid-beta precursor protein 1
36921526 10.1016/j.ejmech.2023.115253 Unchecked 1
36921526 10.1016/j.ejmech.2023.115253 Amine oxidase [flavin-containing] B 1
36921526 10.1016/j.ejmech.2023.115253 Amine oxidase [flavin-containing] A 1
33026809 10.1021/acs.jnatprod.0c00516 MAP kinase-interacting serine/threonine-protein kinase 2 1
30759340 10.1021/acs.jmedchem.8b01951 Protein disulfide-isomerase 1
31229875 10.1016/j.ejmech.2019.06.026 Amine oxidase [flavin-containing] A 1
31229875 10.1016/j.ejmech.2019.06.026 Amine oxidase [flavin-containing] B 1
31229875 10.1016/j.ejmech.2019.06.026 No relevant target 1
31229875 10.1016/j.ejmech.2019.06.026 Cholinesterase 1
31229875 10.1016/j.ejmech.2019.06.026 Acetylcholinesterase 1
28655421 10.1016/j.bmcl.2017.01.053 Xanthine dehydrogenase/oxidase 1

Data from ChEMBL 36 via Core Engine