ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL847
CHEMBL847
Compound Name OXAMNIQUINE
ChEMBL Synonyms UK-4271 | OXAMNIQUINE | VANSIL
Max Phase 4 (Approved)
Trade Names VANSIL
Molecular Formula C14H21N3O3

Additional synonyms for CHEMBL847 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NCC1CCc2cc(CO)c(cc2N1)[N+](=O)[O-]
Standard InChI InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19 ...
Download InChI
Standard InChI Key XCGYUJZMCCFSRP-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


CHEMBL847

Molecule Features

CHEMBL847 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA PubMed

Clinical Data

ClinicalTrials.gov OXAMNIQUINE
The Cochrane Collaboration OXAMNIQUINE

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 CHEMBL847. 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
CHEMBL3636 Neuromedin B receptor Homo sapiens 0.760

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2331 Phenylethanolamine N-methyltransferase Bos taurus 0.419
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.223

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
279.3 279.1583 1.82 5 90.11 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.8 9.83 2.02 -.3 1 20 0.57

Structural Alerts

There are 4 structural alerts for CHEMBL847. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P02 - ANTHELMINTICS
P02B - ANTITREMATODALS
P02BA - Quinoline derivatives and related substances
P02BA02 - oxamniquine

ChemSpider ChemSpider:XCGYUJZMCCFSRP-UHFFFAOYSA-N
PubChem SID: 144204144 SID: 26665195
Wikipedia Oxamniquine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL847



ACToR 21738-42-1
ChEBI 78416
DrugBank DB01096
DrugCentral 2009
eMolecules 35864027
EPA CompTox Dashboard DTXSID3023398
Human Metabolome Database HMDB15228
KEGG Ligand C07341
LINCS LSM-6378
PharmGKB PA164748782
PubChem 4612
PubChem: Drugs of the Future 22395920
PubChem: Thomson Pharma 14799596
SureChEMBL SCHEMBL44921

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