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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL556980
CHEMBL556980
Compound Name QUINACRINE HYDROCHLORIDE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H31Cl2N3O

Additional synonyms for CHEMBL556980 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL556980

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 CHEMBL556980. 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
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.982
CHEMBL1919 Voltage-gated calcium channel alpha2/delta subunit 1 Homo sapiens 0.955
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.886
CHEMBL5763 Cholinesterase Equus caballus 0.833
CHEMBL220 Acetylcholinesterase Homo sapiens 0.571
CHEMBL2414 C-C chemokine receptor type 4 Homo sapiens 0.285
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.269



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
CHEMBL1919 Voltage-gated calcium channel alpha2/delta subunit 1 Homo sapiens 1.000
CHEMBL4768 Acetylcholinesterase Bos taurus 0.999
CHEMBL5763 Cholinesterase Equus caballus 0.998
CHEMBL220 Acetylcholinesterase Homo sapiens 0.990
CHEMBL2535 Glucose transporter Homo sapiens 0.990
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.988
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.973
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.881
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.851
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.550

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

Structural Alerts

There are 6 structural alerts for CHEMBL556980. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UKZANTJXIMWQCH-UHFFFAOYSA-N
PubChem SID: 301135 SID: 50125637

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL556980



ACToR 130-42-7
Brenda 30377 15638 2721
PubChem 92032232 5351141
SureChEMBL SCHEMBL33693

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