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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105615
CHEMBL2105615
Compound Name QUINACRINE DIHYDROCHLORIDE DIHYDRATE
ChEMBL Synonyms Mepacrine | Atabrine HCl | Quinacrine HCl
Max Phase 0
Trade Names
Molecular Formula C23H36Cl3N3O3

Additional synonyms for CHEMBL2105615 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O.O.Cl.Cl.CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13
Standard InChI InChI=1S/C23H30ClN3O.2ClH.2H2O/c1-5-27(6-2)13-7-8-16(3)25-23 ...
Download InChI
Standard InChI Key RZFNKJVCPDLQQA-UHFFFAOYSA-N

Molecule Features

CHEMBL2105615 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

Structural Alerts

There are no structural alerts for CHEMBL2105615

Alternate Forms of Compound in ChEMBL


CHEMBL2105615

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 CHEMBL2105615. 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

ChemSpider ChemSpider:RZFNKJVCPDLQQA-UHFFFAOYSA-N
PubChem SID: 144204313 SID: 170466085

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105615



ACToR 6151-30-0
eMolecules 714687
MolPort MolPort-018-655-037
PubChem 2725002 49853536
SureChEMBL SCHEMBL162378

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