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Compound Detail

CHEMBL111309

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Cc1c(C)c2ccc(OCc3ccccc3)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111309
Phase Preclinical
Structure Type MOL
InChI Key OLKYAFAQLVOQDG-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
3.99
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.68
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 C18H16O3
MW 280.32
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.33

Activity Summary

IC50 9 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.97 8.97 1.1 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 8.36 7.64 4.4 4
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 6.25 6.19 562.3 3
Acetylcholinesterase
CHEMBL220
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 1.072 nM 8.97 Inhibition of human supersomes MAOB 17034132
Amine oxidase [flavin-containing] B IC50 = 4.365 nM 8.36 Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] B IC50 = 4.365 nM 8.36 Inhibitory activity against monoamine oxidase B 11543689
Amine oxidase [flavin-containing] B IC50 = 4.365 nM 8.36 Inhibition of rat brain MAOB 17034132
Amine oxidase [flavin-containing] A IC50 = 562.34 nM 6.25 Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] A IC50 = 691.83 nM 6.16 Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] A IC50 = 691.83 nM 6.16 Inhibitory activity against monoamine oxidase A 11543689
Acetylcholinesterase IC50 = 3000.0 nM 5.52 Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrat... 29335210
Amine oxidase [flavin-containing] B IC50 = 3311.31 nM 5.48 Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10% 11123983

Literature References

PubMed DOI Target Context # Activities
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] A 2
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] B 2
17034132 10.1021/jm060441e Amine oxidase [flavin-containing] B 2
11543689 10.1021/jm010894d Acetylcholinesterase 1
11543689 10.1021/jm010894d Amine oxidase [flavin-containing] A 1
11543689 10.1021/jm010894d Amine oxidase [flavin-containing] B 1
29335210 10.1016/j.ejmech.2018.01.003 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine