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Compound Detail

CHEMBL86304

MOCLOBEMIDE
💊 Approved Drug
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💊 Approved Drug
O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86304
Name MOCLOBEMIDE
Phase Approved
Structure Type MOL
InChI Key YHXISWVBGDMDLQ-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Aurorix GNF-PF-695 Manerix Moclobemida Moclobemide RO 11-1163/000 RO-11-1163/000 RO-111163000
9
Targets
83
Activities
3
Assay Types
9
PK Parameters
20
Publications
8
Known Names
7
Indications
1
Mechanisms

Molecular Properties

268.7
MW (Da)
1.40
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1990
Availability Unknown
Chirality Achiral

Routes of Administration

Oral

Flags

Natural Product
USAN Year 1987

Extended Properties

Molecular Formula C13H17ClN2O2
MW 268.74
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -2.06

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Monoamine oxidase A inhibitor INHIBITOR Amine oxidase [flavin-containing] A ✓ ✓

Indications

Depressive Disorder Depressive Disorder Anxiety Dementia Schizophrenia Substance-Related Disorders Tobacco Use Disorder

ATC Classification

N06AG02
moclobemide
Level 1: NERVOUS SYSTEM
Level 2: PSYCHOANALEPTICS

Activity Summary

IC50 54 meas. best 6.44
Ki 28 meas. best 9.3
Kd 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 9.3 7.8143 0.5 7
Amine oxidase [flavin-containing] A
CHEMBL3358
 Ki 8.3 6.274 5.0 5
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.44 5.435 360.0 6
Amine oxidase [flavin-containing] B
CHEMBL2039
 Ki 5.97 5.4229 1080.0 7
Amine oxidase [flavin-containing] B
CHEMBL2993
 Ki 5.97 5.6433 1080.0 3
Unchecked
CHEMBL612545
 Ki 5.65 5.65 2250.0 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 5.41 5.2 3900.0 7
Programmed cell death 1 ligand 1
CHEMBL3580522
 IC50 5.41 5.41 3865.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Kd 5.3 5.3 5011.9 1
Amine oxidase [flavin-containing] A
CHEMBL3254
 IC50 4.96 4.93 11000.0 4
Amine oxidase [flavin-containing] A
CHEMBL3254
 Ki 4.94 4.94 11500.0 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.1 4.1 79432.8 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 4.05 4.05 89550.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.kg-1 Homo sapiens
CL 10.0 mL.min-1.kg-1 Homo sapiens
CL 10.0 mL.min-1.kg-1 Homo sapiens
CL 10.0 mL.min-1.kg-1 Homo sapiens
F 79.0 % Homo sapiens
Fu 0.77 - Homo sapiens
Fu 0.77 - Homo sapiens
MRT 1.8 hr Homo sapiens
T1/2 1.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A Ki = 0.5 nM 9.3 Inhibition of human MAO-A by spectrofluorimetric analysis 32795767
Amine oxidase [flavin-containing] A Ki = 5.0 nM 8.3 Inhibition of MAO-A in rat liver homogenate by spectrophotometry-based Holt meth... 19945874
Amine oxidase [flavin-containing] A Ki = 5.0 nM 8.3 Inhibition of human MAO-A expressed in BTI insect cells using p-tyramine as subs... 21680183
Amine oxidase [flavin-containing] A Ki = 5.0 nM 8.3 Competitive reversible inhibition of human recombinant MAO-A expressed in baculo... 24099995
Amine oxidase [flavin-containing] A Ki = 5.53 nM 8.26 Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically 19682910
Amine oxidase [flavin-containing] A Ki = 14.0 nM 7.85 Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells asse... 24986657
Amine oxidase [flavin-containing] A Ki = 100.0 nM 7.0 Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... 33533632
Amine oxidase [flavin-containing] A Ki = 102.0 nM 6.99 Inhibition of recombinant human MAO-A assessed as reduction in H2O2 production p... 30109004
Amine oxidase [flavin-containing] A Ki = 110.0 nM 6.96 Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as ... 26819666
Amine oxidase [flavin-containing] A IC50 = 360.0 nM 6.44 Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B... 36638711
Amine oxidase [flavin-containing] B Ki = 1080.0 nM 5.97 Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically 19682910
Amine oxidase [flavin-containing] B Ki = 1080.0 nM 5.97 Inhibition of MAO-B in rat liver homogenate by spectrophotometry-based Holt meth... 19945874
Amine oxidase [flavin-containing] B Ki = 1080.0 nM 5.97 Inhibition of human MAO-B expressed in BTI insect cells using p-tyramine as subs... 21680183
Amine oxidase [flavin-containing] B Ki = 1080.0 nM 5.97 Competitive reversible inhibition of human recombinant MAO-B expressed in baculo... 24099995
Amine oxidase [flavin-containing] B Ki = 1340.0 nM 5.87 Inhibition of human MAOB expressed in baculovirus-infected BTI insect cells asse... 24986657
Unchecked Ki = 2250.0 nM 5.65 Inhibition of rat liver monoamine oxidase by Lineweaver-Burke plot 18980841
Amine oxidase [flavin-containing] B Ki = 2240.0 nM 5.65 Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as ... 26819666
Amine oxidase [flavin-containing] A IC50 = 3613.8 nM 5.44 Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cell... 26717204
Programmed cell death 1 ligand 1 IC50 = 3865.0 nM 5.41 Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compo... 38367489
Amine oxidase [flavin-containing] A IC50 = 3900.0 nM 5.41 Inhibition of MAOA in rat liver homogenates preincubated for 60 mins 18980841

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 270
33533632 10.1021/acs.jmedchem.0c01504 Unchecked 27
33479699 10.1039/d0md00150c Amine oxidase [flavin-containing] A 12
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
20070106 10.1021/jm901371v Homo sapiens 8
33533632 10.1021/acs.jmedchem.0c01504 Mus musculus 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
18666768 10.1021/jm800132g Amine oxidase [flavin-containing] A 4
18426954 10.1124/dmd.108.020479 ADMET 4
21405131 10.1021/jm1013709 Amine oxidase [flavin-containing] A 3
19091581 10.1016/j.bmc.2008.11.068 Mus musculus 3
26819666 10.1021/acsmedchemlett.5b00326 Amine oxidase [flavin-containing] A 3
24393810 10.1016/j.ejmech.2013.11.035 Rattus norvegicus 3
20045650 10.1016/j.bmc.2009.12.029 Amine oxidase [flavin-containing] A 3
20615716 10.1016/j.bmc.2010.06.007 Amine oxidase [flavin-containing] A 3
20579890 10.1016/j.bmc.2010.05.070 Amine oxidase [flavin-containing] A 3
24099995 10.1016/j.ejmech.2013.09.010 Amine oxidase [flavin-containing] A 3
21680183 10.1016/j.bmcl.2011.05.057 Amine oxidase [flavin-containing] B 3
21680183 10.1016/j.bmcl.2011.05.057 Amine oxidase [flavin-containing] A 3

Data from ChEMBL 36 via Core Engine