ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2146084
CHEMBL2146084
Compound Name QUININE SALICYLATE
ChEMBL Synonyms QUININE SALICYLATE
Max Phase 0
Trade Names
Molecular Formula C27H30N2O5

Additional synonyms for CHEMBL2146084 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.OC ...
Download SMILES
Standard InChI InChI=1S/C20H24N2O2.C7H6O3/c1-3-13-12-22-9-7-14(13)10-19(22) ...
Download InChI
Standard InChI Key MAYUSTFJKJSJNC-DSXUQNDKSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2146084

Molecule Features

CHEMBL2146084 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2146084. 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 0.522
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.482

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.999
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.792
CHEMBL2535 Glucose transporter Homo sapiens 0.401
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.341
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.267

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
324.4 324.1838 2.73 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 CHEMBL2146084. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MAYUSTFJKJSJNC-DSXUQNDKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2146084



ACToR 750-90-3
FDA SRS 6DY04L71DR
PubChem 71794
SureChEMBL SCHEMBL25526

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