ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104497
CHEMBL2104497
Compound Name VIQUALINE
ChEMBL Synonyms VIQUALINE
Max Phase 0
Trade Names
Molecular Formula C20H26N2O

Additional synonyms for CHEMBL2104497 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2nccc(CCC[C@@H]3CCNC[C@@H]3C=C)c2c1
Standard InChI InChI=1S/C20H26N2O/c1-3-15-14-21-11-9-16(15)5-4-6-17-10-12-2 ...
Download InChI
Standard InChI Key XFXANHWIBFMEOY-JKSUJKDBSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL2104497

Molecule Features

CHEMBL2104497 compound icon
Drug Type:Synthetic Small Molecule 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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104497. 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 0.912
CHEMBL228 Serotonin transporter Homo sapiens 0.890
CHEMBL1945 Melatonin receptor 1A Homo sapiens 0.591
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.373
CHEMBL313 Serotonin transporter Rattus norvegicus 0.216

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 1.000
CHEMBL2535 Glucose transporter Homo sapiens 0.997
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.975
CHEMBL228 Serotonin transporter Homo sapiens 0.881
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.719
CHEMBL1945 Melatonin receptor 1A Homo sapiens 0.506
CHEMBL313 Serotonin transporter Rattus norvegicus 0.443
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.427
CHEMBL222 Norepinephrine transporter Homo sapiens 0.212

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
310.4 310.2045 3.91 6 34.15 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.02 .9 .86 -.92 2 23 0.82

Structural Alerts

There are 3 structural alerts for CHEMBL2104497. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XFXANHWIBFMEOY-JKSUJKDBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104497



ACToR 72714-74-0
FDA SRS 1Y3A5E2L1J
IBM Patent System 6A5D1B53AC87127320CAEEFD3DDC0BC9
Nikkaji J22.960A
PubChem 3050111
PubChem: Thomson Pharma 14923359
SureChEMBL SCHEMBL141644

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