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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1294
CHEMBL1294
Compound Name QUINIDINE
ChEMBL Synonyms CIN-QUIN | QUINATIME | QUINIDINE SULFATE | QUINAGLUTE | DURAQUIN | QUINIDEX | QUINORA | Quinidine Hydrochloride | QUINACT | QUINALAN | QUINICARDINE | QUINIDINE GLUCONATE | QUINIDINE
Max Phase 4 (Approved)
Trade Names QUINATIME | CIN-QUIN | QUINICARDINE | QUINIDINE SULFATE | DURAQUIN | QUINAGLUTE | QUINIDEX | QUINORA | QUINACT | QUINALAN | QUINIDINE GLUCONATE
Molecular Formula C20H24N2O2

Additional synonyms for CHEMBL1294 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
Standard InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)1 ...
Download InChI
Standard InChI Key LOUPRKONTZGTKE-LHHVKLHASA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • British National Formulary
  • GSK Malaria Screening
  • Gene Expression Atlas Compounds
  • Novartis Malaria Screening
  • Open TG-GATEs
  • Orange Book
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1294

Molecule Features

CHEMBL1294 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sodium channel alpha subunit blocker Sodium channel alpha subunit DailyMed DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Amyotrophic Lateral SclerosisD000690EFO:0000253amyotrophic lateral sclerosis2ClinicalTrials
Autistic DisorderD001321EFO:0003758autism2ClinicalTrials
Arrhythmias, CardiacD001145EFO:0004269cardiac arrhythmia4ATC
ATC
ATC
Depressive DisorderD003866EFO:0003761unipolar depression2ClinicalTrials

Clinical Data

ClinicalTrials.gov QUINIDINE
The Cochrane Collaboration QUINIDINE

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 CHEMBL1294. 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
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 1.000
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.564
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.521

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.999
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.935
CHEMBL2535 Glucose transporter Homo sapiens 0.314
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.236
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.220

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
324.4 324.1838 3.17 4 45.59 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.8 9.28 2.82 .98 2 24 0.88

Structural Alerts

There are 3 structural alerts for CHEMBL1294. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01B - ANTIARRHYTHMICS, CLASS I AND III
C01BA - Antiarrhythmics, class Ia
C01BA71 - quinidine, combinations with psycholeptics

C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01B - ANTIARRHYTHMICS, CLASS I AND III
C01BA - Antiarrhythmics, class Ia
C01BA51 - quinidine, combinations excl. psycholeptics

C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01B - ANTIARRHYTHMICS, CLASS I AND III
C01BA - Antiarrhythmics, class Ia
C01BA01 - quinidine

ChemSpider ChemSpider:LOUPRKONTZGTKE-LHHVKLHASA-N
DailyMed quinidine gluconate quinidine sulfate
PubChem SID: 17389531 SID: 56320931 SID: 56320932

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1294



BindingDB 50121975
Brenda 4861 145069 145983
ChEBI 28593
DrugBank DB00908
DrugCentral 2346
eMolecules 30781683 29549620 489570
EPA CompTox Dashboard DTXSID4023549
FDA SRS ITX08688JL
Guide to Pharmacology 2342
Human Metabolome Database HMDB0015044
IBM Patent System 17582F46DD8B64C5CDD9CB2BF4B78FE2 EE7ED647528C3834CE08F72E4B35CCE1
LINCS LSM-46038 LSM-3325
Mcule MCULE-7178915526
Metabolights MTBLC28593
MolPort MolPort-003-804-058
NIH Clinical Collection SAM002264644
PDBe QDN
PharmGKB PA451209
PubChem 441074
PubChem: Thomson Pharma 14899514
SureChEMBL SCHEMBL17537608 SCHEMBL15943
ZINC ZINC000003831405

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