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Compound Detail

CHEMBL109018

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

Basic Information

ChEMBL ID CHEMBL109018
Phase Preclinical
Structure Type MOL
InChI Key QYAGHNCHSVGMMO-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

314.8
MW (Da)
4.64
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.66
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 C18H15ClO3
MW 314.77
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.74

Activity Summary

IC50 11 meas. best 8.67
Ki 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.67 8.575 2.1 2
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 8.48 8.48 3.3 3
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.95 5.95 1120.0 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 5.95 5.95 1122.0 2
Unchecked
CHEMBL612545
 IC50 5.95 5.95 1122.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.52 5.495 3000.0 2
Unchecked
CHEMBL612545
 Ki 5.47 5.47 3388.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 2.138 nM 8.67 Inhibition of human supersomes MAOB 17034132
Amine oxidase [flavin-containing] B IC50 = 3.311 nM 8.48 Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] B IC50 = 3.311 nM 8.48 Inhibitory activity against monoamine oxidase B 11543689
Amine oxidase [flavin-containing] B IC50 = 3.311 nM 8.48 Inhibition of rat brain MAOB 17034132
Amine oxidase [flavin-containing] B IC50 = 3.31 nM 8.48 Inhibition of MAOB 18181565
Amine oxidase [flavin-containing] A IC50 = 1122.02 nM 5.95 Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] A IC50 = 1122.02 nM 5.95 Inhibitory activity against monoamine oxidase A 11543689
Amine oxidase [flavin-containing] A IC50 = 1120.0 nM 5.95 Inhibition of MAOA 18181565
Unchecked IC50 = 1122.02 nM 5.95 Inhibition of MAO 22257528
Acetylcholinesterase IC50 = 3000.0 nM 5.52 Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrat... 29335210
Acetylcholinesterase IC50 = 3390.0 nM 5.47 Inhibition of human AchE 18181565
Unchecked Ki = 3388.44 nM 5.47 Inhibition of MAO 22257528

Literature References

PubMed DOI Target Context # Activities
17034132 10.1021/jm060441e Amine oxidase [flavin-containing] B 2
22257528 10.1016/j.bmc.2011.12.042 Unchecked 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
18181565 10.1021/jm7009364 Acetylcholinesterase 1
18181565 10.1021/jm7009364 Amine oxidase [flavin-containing] A 1
18181565 10.1021/jm7009364 Amine oxidase [flavin-containing] B 1
29335210 10.1016/j.ejmech.2018.01.003 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine