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Compound Detail

CHEMBL108697

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Cc1c(C)c2ccc(OCc3cccc(F)c3)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108697
Phase Preclinical
Structure Type MOL
InChI Key XGJZBERLEOSMIT-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
4.13
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

First in Class Prodrug

Extended Properties

Molecular Formula C18H15FO3
MW 298.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.84

Activity Summary

IC50 10 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 9.04 8.67 0.9 2
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 8.55 8.5425 2.8 4
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 6.24 6.24 575.0 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 = 0.912 nM 9.04 Inhibition of human supersomes MAOB 17034132
Amine oxidase [flavin-containing] B IC50 = 2.818 nM 8.55 Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] B IC50 = 2.818 nM 8.55 Inhibitory activity against monoamine oxidase B 11543689
Amine oxidase [flavin-containing] B IC50 = 2.818 nM 8.55 Inhibition of rat brain MAOB 17034132
Amine oxidase [flavin-containing] B IC50 = 3.0 nM 8.52 Inhibition of rat brain mitochondrial MAOB using kynuramine as substrate assesse... 27692996
Amine oxidase [flavin-containing] B IC50 = 5.03 nM 8.3 Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as ... 27692996
Amine oxidase [flavin-containing] A IC50 = 575.44 nM 6.24 Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] A IC50 = 575.44 nM 6.24 Inhibitory activity against monoamine oxidase A 11543689
Amine oxidase [flavin-containing] A IC50 = 575.0 nM 6.24 Inhibition of rat brain mitochondrial MAOA using kynuramine as substrate assesse... 27692996
Acetylcholinesterase IC50 = 3000.0 nM 5.52 Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrat... 29335210

Literature References

PubMed DOI Target Context # Activities
17034132 10.1021/jm060441e Amine oxidase [flavin-containing] B 2
27692996 10.1016/j.bmc.2016.09.050 Amine oxidase [flavin-containing] B 2
27692996 10.1016/j.bmc.2016.09.050 Amine oxidase [flavin-containing] A 2
27692996 10.1016/j.bmc.2016.09.050 Rattus norvegicus 2
27692996 10.1016/j.bmc.2016.09.050 Unchecked 2
27692996 10.1016/j.bmc.2016.09.050 NON-PROTEIN TARGET 2
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] A 1
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] B 1
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