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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201168
CHEMBL1201168
Compound Name ISOCARBOXAZID
ChEMBL Synonyms MARPLAN | ISOCARBOXAZID
Max Phase 4 (Approved)
Trade Names MARPLAN
Molecular Formula C12H13N3O2

Additional synonyms for CHEMBL1201168 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1onc(c1)C(=O)NNCc2ccccc2
Standard InChI InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2 ...
Download InChI
Standard InChI Key XKFPYPQQHFEXRZ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1201168

Molecule Features

CHEMBL1201168 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Monoamine oxidase inhibitor Monoamine oxidase FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease0ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression4ATC

Clinical Data

ClinicalTrials.gov ISOCARBOXAZID
The Cochrane Collaboration ISOCARBOXAZID

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 CHEMBL1201168. 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
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.426

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
231.3 231.1008 1.42 4 67.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.84 3.32 1.63 1.63 2 17 0.78

Structural Alerts

There are 6 structural alerts for CHEMBL1201168. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AF - Monoamine oxidase inhibitors, non-selective
N06AF01 - isocarboxazid

ChemSpider ChemSpider:XKFPYPQQHFEXRZ-UHFFFAOYSA-N
DailyMed isocarboxazid
PubChem SID: 11112152 SID: 144203887 SID: 56463226
Wikipedia Isocarboxazid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201168



ACToR 59-63-2
BindingDB 163692
Brenda 41166 109068
ChEBI 93635
DrugBank DB01247
DrugCentral 1490
eMolecules 1987273
EPA CompTox Dashboard DTXSID4023171
FDA SRS 34237V843T
Guide to Pharmacology 7204
Human Metabolome Database HMDB0015377
IBM Patent System CF0E80AE5572674A3E5BCA558925C1C0
LINCS LSM-4101
Nikkaji J4.794E
PharmGKB PA450101
PubChem 3759
PubChem: Thomson Pharma 16885460
SureChEMBL SCHEMBL49562
ZINC ZINC000000001587

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