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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL554190
CHEMBL554190
Compound Name QUINACRINE DIHYDROCHLORIDE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H32Cl3N3O

Additional synonyms for CHEMBL554190 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL554190

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 CHEMBL554190. 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 CHEMBL554190. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UDKVBVICMUEIKS-UHFFFAOYSA-N
PubChem SID: 26747634 SID: 26747635 SID: 50106852

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL554190



ACToR 69-05-6 133347-98-5
Brenda 109480
eMolecules 489756
EPA CompTox Dashboard DTXSID6025985
Mcule MCULE-9567672915
MolPort MolPort-042-675-738 MolPort-003-665-492
PubChem 6239 22527 92031060
PubChem: Thomson Pharma 14907590
SureChEMBL SCHEMBL498442

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