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Compound Detail

CHEMBL325761

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Cc1c(C)c2ccc(OCc3ccc(F)c(F)c3)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325761
Phase Preclinical
Structure Type MOL
InChI Key OAIPPRYRUKGVPD-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
4.27
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 C18H14F2O3
MW 316.30
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.94

Activity Summary

IC50 12 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 9.0 8.955 1.0 4
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.96 8.7567 1.1 3
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.91 6.91 123.0 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 6.91 6.91 123.0 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 = 1.0 nM 9.0 Inhibition of rat brain mitochondrial MAOB using kynuramine as substrate assesse... 27692996
Amine oxidase [flavin-containing] B IC50 = 1.1 nM 8.96 Inhibition of MAOB (unknown origin) -
Amine oxidase [flavin-containing] B IC50 = 1.148 nM 8.94 Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] B IC50 = 1.148 nM 8.94 Inhibitory activity against monoamine oxidase B 11543689
Amine oxidase [flavin-containing] B IC50 = 1.14 nM 8.94 Inhibition of MAO-B (unknown origin) 23517722
Amine oxidase [flavin-containing] B IC50 = 1.14 nM 8.94 Competitive inhibition of rat brain MAO-B 24012182
Amine oxidase [flavin-containing] B IC50 = 4.25 nM 8.37 Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as ... 27692996
Amine oxidase [flavin-containing] A IC50 = 123.03 nM 6.91 Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] A IC50 = 123.03 nM 6.91 Inhibitory activity against monoamine oxidase A 11543689
Amine oxidase [flavin-containing] A IC50 = 123.0 nM 6.91 Inhibition of MAOA (unknown origin) -
Amine oxidase [flavin-containing] A IC50 = 123.0 nM 6.91 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
27692996 10.1016/j.bmc.2016.09.050 NON-PROTEIN TARGET 2
27692996 10.1016/j.bmc.2016.09.050 Unchecked 2
27692996 10.1016/j.bmc.2016.09.050 Rattus norvegicus 2
27692996 10.1016/j.bmc.2016.09.050 Amine oxidase [flavin-containing] A 2
27692996 10.1016/j.bmc.2016.09.050 Amine oxidase [flavin-containing] B 2
- 10.1039/C5MD00357A Amine oxidase [flavin-containing] A 2
- 10.1039/C5MD00357A Amine oxidase [flavin-containing] B 2
38863440 10.1021/acs.jmedchem.4c00184 C-X-C chemokine receptor type 4 1
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] A 1
29335210 10.1016/j.ejmech.2018.01.003 Acetylcholinesterase 1
24012182 10.1016/j.bmcl.2013.08.071 Amine oxidase [flavin-containing] B 1
24012182 10.1016/j.bmcl.2013.08.071 Unchecked 1
23517722 10.1016/j.bmc.2013.02.017 Amine oxidase [flavin-containing] B 1
11543689 10.1021/jm010894d Amine oxidase [flavin-containing] B 1
11543689 10.1021/jm010894d Amine oxidase [flavin-containing] A 1
11543689 10.1021/jm010894d Acetylcholinesterase 1
11123983 10.1021/jm001028o Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine