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Compound Detail

CHEMBL274030

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Cc1c(C)c2ccc(OCc3ccc(Cl)cc3)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274030
Phase Preclinical
Structure Type MOL
InChI Key LVUUTOUXLZZNQA-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
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 -0.55

Activity Summary

IC50 13 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 9.22 8.702 0.6 5
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.83 8.51 1.5 2
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 7.92 7.1625 12.0 4
Acetylcholinesterase
CHEMBL220
 IC50 5.52 5.52 3000.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.17 5.17 6770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 0.6 nM 9.22 In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain ho... -
Amine oxidase [flavin-containing] B IC50 = 1.479 nM 8.83 Inhibition of human supersomes MAOB 17034132
Amine oxidase [flavin-containing] B IC50 = 2.57 nM 8.59 Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10% 11123983
Amine oxidase [flavin-containing] B IC50 = 2.57 nM 8.59 Inhibitory activity against monoamine oxidase B 11543689
Amine oxidase [flavin-containing] B IC50 = 2.57 nM 8.59 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 = 6.48 nM 8.19 Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as ... 27692996
Amine oxidase [flavin-containing] A IC50 = 12.0 nM 7.92 In vitro inhibitory against monoamine oxidase A (MAO-A) in rat brain homogenate. -
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 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
Amine oxidase [flavin-containing] A IC50 = 6770.0 nM 5.17 Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as ... 27692996

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
- 10.1016/S0960-894X(01)80328-0 Amine oxidase [flavin-containing] A 1
- 10.1016/S0960-894X(01)80328-0 Amine oxidase [flavin-containing] B 1
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