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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL531048
CHEMBL531048
Compound Name PHANQUONE
ChEMBL Synonyms C-11925 | PHANCHINONE | PHANQUONE | GNF-Pf-1759 | PHANQUINONE
Max Phase 0
Trade Names
Molecular Formula C12H6N2O2

Additional synonyms for CHEMBL531048 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1C(=O)c2ncccc2c3cccnc13
Standard InChI InChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12( ...
Download InChI
Standard InChI Key VLPADTBFADIFKG-UHFFFAOYSA-N

Sources

  • Novartis Malaria Screening
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL531048

Molecule Features

CHEMBL531048 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 PHANQUONE
The Cochrane Collaboration PHANQUONE

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 CHEMBL531048. 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
CHEMBL3227 Metabotropic glutamate receptor 5 Homo sapiens 0.670
CHEMBL4561 Neuropeptide Y receptor type 5 Homo sapiens 0.575
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.530
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.364
CHEMBL4296 Sodium channel protein type IX alpha subunit Homo sapiens 0.266
CHEMBL2564 Metabotropic glutamate receptor 5 Rattus norvegicus 0.248



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.903
CHEMBL3227 Metabotropic glutamate receptor 5 Homo sapiens 0.595
CHEMBL4561 Neuropeptide Y receptor type 5 Homo sapiens 0.589
CHEMBL4296 Sodium channel protein type IX alpha subunit Homo sapiens 0.397
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.300
CHEMBL2564 Metabotropic glutamate receptor 5 Rattus norvegicus 0.275

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
210.2 210.0429 1.36 0 59.92 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.02 1.02 2 16 0.62

Structural Alerts

There are 4 structural alerts for CHEMBL531048. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01A - AGENTS AGAINST AMOEBIASIS AND OTHER PROTOZOAL DISEASES
P01AX - Other agents against amoebiasis and other protozoal diseases
P01AX04 - phanquinone

ChemSpider ChemSpider:VLPADTBFADIFKG-UHFFFAOYSA-N
PubChem SID: 144205320 SID: 29216050
Wikipedia Phanquinone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL531048



ACToR 84-12-8
ChEBI 59141
DrugCentral 3433
EPA CompTox Dashboard DTXSID3046112
FDA SRS ID94IS6N8J
IBM Patent System F14AF417973F0765B06384D12FD66730
Mcule MCULE-8198984599
MolPort MolPort-001-783-652
Nikkaji J4.892E
PubChem 6764
PubChem: Thomson Pharma 15171911
SureChEMBL SCHEMBL462025
ZINC ZINC000002041224

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