ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL627
CHEMBL627
Compound Name AMITRIPTYLINOXIDE
ChEMBL Synonyms AMITRYPTYLINE-N-OXIDE | AMITRIPTYLINOXIDE
Max Phase 3
Trade Names
Molecular Formula C20H23NO

Additional synonyms for CHEMBL627 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+](C)([O-])CCC=C1c2ccccc2CCc3ccccc13
Standard InChI InChI=1S/C20H23NO/c1-21(2,22)15-7-12-20-18-10-5-3-8-16(18)13 ...
Download InChI
Standard InChI Key ZPMKQFOGINQDAM-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Curated Drug Metabolism Pathways
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL627

Molecule Features

CHEMBL627 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov AMITRIPTYLINOXIDE
The Cochrane Collaboration AMITRIPTYLINOXIDE

Metabolites for CHEMBL627

Open in full screen

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 CHEMBL627. 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
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.990
CHEMBL231 Histamine H1 receptor Homo sapiens 0.980
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.975
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.972
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.954
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.929
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.750
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.749
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.740
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.732
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.647
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.236
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.221



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.921
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.919
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.907
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.871
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.867
CHEMBL231 Histamine H1 receptor Homo sapiens 0.787
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.731
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.701
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.543
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.407
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.344
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.319
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.312

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
293.4 293.178 4.18 3 23.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.63 1.75 1.75 2 22 0.61

Structural Alerts

There are 7 structural alerts for CHEMBL627. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZPMKQFOGINQDAM-UHFFFAOYSA-N
PubChem SID: 4253961
Wikipedia Amitriptylinoxide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL627



ACToR 4317-14-0
BindingDB 112778
ChEBI 135224
DrugBank DB13114
DrugCentral 181
EPA CompTox Dashboard DTXSID50195758
FDA SRS TYR2U59WMA
IBM Patent System 52CACAA625362630ABF8D33D236EAF07
Nikkaji J9.621K
PubChem 20313
PubChem: Drugs of the Future 12015538
PubChem: Thomson Pharma 14998228
SureChEMBL SCHEMBL54518
ZINC ZINC000001481969

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