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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL170
Compound Name QUININE
ChEMBL Synonyms Quinine
Max Phase 0
Trade Names
Molecular Formula C20H24N2O2

Additional synonyms for CHEMBL170 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

Molecule Features

CHEMBL170 compound icon
Drug Type:Natural Product 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
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL170

Alternate Forms of Compound in ChEMBL


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 CHEMBL170. 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.


ChEMBL_ID Target Name Organism Score
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.999
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.547
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.390


ChEMBL_ID Target Name Organism Score
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.999
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.299
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.293

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

Compound Cross References

Wikipedia Quinine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL170

ACToR 1407-83-6
BindinDB 50367247
ChEBI 15854
DrugBank DB00468
eMolecules 6843708 30151887 29549573
Guide to Pharmacology 2510
Human Metabolome Database HMDB14611
IBM Patent System 1E9DE93060A78A4B9143F0183FF2A83A 56418080E1C626225272A01F5E6F821A C9AFE1150EBFB9E7E78754DDA3B51B51
IBM Patents US4390550 WO2007047646A2 EP1456193B1 US20030143645 WO2001077676A1 US20050147555 WO2006138343A2 WO2001083465A2 US4247175 EP2137320A1 EP1978958A2 US20100099640 WO2005108605A2 WO2010034649A1 WO2002072528A1 WO2008152636A2 WO2009105774A2 WO2005056619A1 US20070049586 WO2000047644A1 US20060246161 WO2003091264A2 US5616564 US20080311491 EP0025912A1 US20040235827 EP0496434A2 EP1519238B1 WO2009086262A1 US7642247 US4359467 US20080275313 US20050054909 US20080057041 US20070021352 US7262303 EP0914820A1 US6531306 US20090215086 US4698339 EP1750682A2 US20090069600 US7011917 US7795268 WO2000016763A2 EP1369409A1 US20050182093 US4990515 US6376684 US20060210633 US7226906 US4921798 US20050026823 EP0974594A1 EP1218370B1 WO2007084429A2 EP1045853A1 US20100233685 US5891888 WO2005082325A1 US6809202 US20070116832 WO2008050199A2 US5426103 US20030224942 EP1063224B1 EP1370550A1 WO2004085485A1 EP1509537A2 US20020159952 US20080200788 EP1989944B1 WO2004078778A2 US4178290 WO2006096829A2 EP1128833B1 WO2010065512A2 EP1371655A1 EP0074909A1 WO2002070472A2 US6939968 US5624950 US6156790 WO2006132969A2 EP2049505A2 US4735803 US20020193420 US20080161301 US20090182001 EP1622589A1 US5505938 WO2004082817A1 EP1742672B1 EP0743573B1 WO1995029592A1 EP0647450A1 US4139589 EP1992609A1 EP2225207A2 WO2003011842A1
MolPort MolPort-000-146-082
Nikkaji J654.524F
PubChem 3034034
PubChem: Thomson Pharma 56480783 14797229

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