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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL86304
CHEMBL86304
Compound Name MOCLOBEMIDE
ChEMBL Synonyms GNF-Pf-695 | MANERIX | MOCLOBEMIDE | RO 11-1163/000
Max Phase 4 (Approved)
Trade Names MANERIX
Molecular Formula C13H17ClN2O2

Additional synonyms for CHEMBL86304 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(cc1)C(=O)NCCN2CCOCC2
Standard InChI InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7 ...
Download InChI
Standard InChI Key YHXISWVBGDMDLQ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • Novartis Malaria Screening
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL86304

Molecule Features

CHEMBL86304 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
SchizophreniaD012559EFO:0000692schizophrenia3ClinicalTrials
AnxietyD001007EFO:0005230anxiety3ClinicalTrials
Tobacco Use DisorderD014029EFO:0003768nicotine dependence2ClinicalTrials
DementiaD003704HP:0000726dementia3ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression3ClinicalTrials
Substance-Related DisordersD019966EFO:0003890drug dependence2ClinicalTrials

Clinical Data

ClinicalTrials.gov MOCLOBEMIDE
The Cochrane Collaboration MOCLOBEMIDE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL86304. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL2734 Phospholipase D2 Homo sapiens 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 1.000
CHEMBL2409 Epoxide hydratase Homo sapiens 0.999
CHEMBL2536 Phospholipase D1 Homo sapiens 0.998
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.995
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.988
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.761
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.756
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.579
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.468
CHEMBL344 Melanin-concentrating hormone receptor 1 Homo sapiens 0.446
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.260
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.246



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2734 Phospholipase D2 Homo sapiens 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL2536 Phospholipase D1 Homo sapiens 1.000
CHEMBL219 Dopamine D4 receptor Homo sapiens 1.000
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 0.999
CHEMBL2409 Epoxide hydratase Homo sapiens 0.999
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.993
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 0.992
CHEMBL5067 Dopamine D1 receptor Sus scrofa 0.984
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.982
CHEMBL2327 Neurokinin 2 receptor Homo sapiens 0.962
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.823
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.779
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.374
CHEMBL344 Melanin-concentrating hormone receptor 1 Homo sapiens 0.344
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.298
CHEMBL3060 Glycine transporter 2 Homo sapiens 0.237

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
268.7 268.0979 1.4 4 41.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.53 1.34 1.27 1 18 0.9

Structural Alerts

There are no structural alerts for CHEMBL86304

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AG - Monoamine oxidase A inhibitors
N06AG02 - moclobemide

ChemSpider ChemSpider:YHXISWVBGDMDLQ-UHFFFAOYSA-N
PubChem SID: 104171398 SID: 144204522 SID: 144207163 SID: 170465663 SID: 50086440 SID: 50105006 SID: 50105007 SID: 846440 SID: 90340853
Wikipedia Moclobemide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL86304



ACToR 71320-77-9
BindingDB 15613
Brenda 5037
ChEBI 83531
ChemicalBook CB0281564
DrugBank DB01171
DrugCentral 1825
eMolecules 902145
EPA CompTox Dashboard DTXSID9040554
FDA SRS PJ0Y7AZB63
Guide to Pharmacology 7428
Human Metabolome Database HMDB0015302
IBM Patent System F7C4743BCF72123622468FC0D7AA6323
LINCS LSM-5247
Mcule MCULE-5300106938
MolPort MolPort-001-503-124
NIH Clinical Collection SAM001246614
Nikkaji J19.047K
PharmGKB PA452615
PubChem 4235
PubChem: Drugs of the Future 12013032
PubChem: Thomson Pharma 14750467
Selleck moclobemide
SureChEMBL SCHEMBL49708
ZINC ZINC000019606670

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YHXISWVBGDMDLQ-UHFFFAOYSA-N spacer
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