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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL7568
CHEMBL7568
Compound Name QUINACRINE
ChEMBL Synonyms Mepacrine | Atabrine HCl | GNF-Pf-5448 | Quinacrine | Quinacrine HCl
Max Phase 0
Trade Names
Molecular Formula C23H30ClN3O

Additional synonyms for CHEMBL7568 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13
Standard InChI InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-1 ...
Download InChI
Standard InChI Key GPKJTRJOBQGKQK-UHFFFAOYSA-N

Molecule Features

CHEMBL7568 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture 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

Structural Alerts

There are no structural alerts for CHEMBL7568

Alternate Forms of Compound in ChEMBL


CHEMBL7568

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 CHEMBL7568. 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
CHEMBL4768 Acetylcholinesterase Bos taurus 0.998
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.896
CHEMBL5763 Cholinesterase Equus caballus 0.862
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.680
CHEMBL2414 C-C chemokine receptor type 4 Homo sapiens 0.313

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5131 Trypanothione reductase Trypanosoma cruzi 1.000
CHEMBL2414 C-C chemokine receptor type 4 Homo sapiens 1.000
CHEMBL5763 Cholinesterase Equus caballus 0.999
CHEMBL4768 Acetylcholinesterase Bos taurus 0.999
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.961
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.844
CHEMBL220 Acetylcholinesterase Homo sapiens 0.730
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.588
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.475

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
400 399.2077 5.67 9 37.39 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.47 5.59 2.29 3 28 0.47

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
P01AX05 - mepacrine

ChemSpider ChemSpider:GPKJTRJOBQGKQK-UHFFFAOYSA-N
PubChem SID: 124881289 SID: 50111199 SID: 90341425
Wikipedia Mepacrine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL7568



ACToR 66777-81-9 83-89-6
BindinDB 50015214
ChEBI 8711
DrugBank DB01103
eMolecules 27523606 1221687
Human Metabolome Database HMDB15235
IBM Patent System C8671FE90D27AA909B7386C27C6569D0
IBM Patents US20040028613 US3934017 EP1539220A2 EP0468054B1 WO2007039170A1 US7635700 US5859271 US20080004271 US5840511 WO2008036308A2 US5776939 WO2009133141A2 WO2003039546A1 WO1997017448A2 US7468445 US20090170927 WO2001032916A2 US20030012816 WO2007115805A2 EP0468054A1 WO2007027527A2 WO1996025947A2 US5171581 US4649215 US4001411 US20040220220 US6762175 US20020032171 US20020035060 EP2076516A2 WO2002100387A1 US6214864 EP0898559B1 US20090030036 EP0872562A1 US20040167162 WO2006065739A2 US6171785 EP0823889A1 US20050265958 EP1931334A2 US20100151028 WO2009060322A2 US20020106364 WO2007113005A2 WO2005080433A2 WO2008075102A1 EP1689787A2 US20060067909 US6054320 US6025178 US7357916 EP0395418A1 US20090004209 WO2007002823A2 WO2006052921A2 EP1558254B1 WO1998017231A2 US20090099191 US7186691 WO2010062571A1 WO2005091805A2 US7166575 EP1267864A1 WO2007059482A2 WO1991010907A1 EP0527845B1 US5478837 WO2007022427A2 US5278173 US20070059346 US6274140 WO2007053794A2 WO2008088771A2 US5004760 US20050271699 WO2006114324A1 US20080242694 WO2008033567A1 WO2006114323A2 EP1965828A2 EP1951260A2 US5001234 EP1950567A1 US20060062787 EP1948184A2 US20040037809 US20030157073 US20060233877 EP2228657A1 US6165500 US6174645 US20080113011 US20040258663 WO2000066107A2 EP0872562B1 US20090192152 EP1689223A2 US6858421 US7183112
KEGG Ligand C07339
LINCS LSM-1577
Mcule MCULE-3049117865
Nikkaji J3.877F
PharmGKB PA164745551
PubChem 237
PubChem: Thomson Pharma 14781277
SureChEMBL SCHEMBL19225

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