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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201250
CHEMBL1201250
Compound Name BENZQUINAMIDE
ChEMBL Synonyms BENZQUINAMIDE HYDROCHLORIDE | BENZQUINAMIDE | EMETE-CON | P-2647 | QUANTRIL | BENZCHINAMIDE
Max Phase 4 (Approved)
Trade Names EMETE-CON | QUANTRIL
Molecular Formula C22H32N2O5

Additional synonyms for CHEMBL1201250 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(=O)C
Standard InChI InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20( ...
Download InChI
Standard InChI Key JSZILQVIPPROJI-UHFFFAOYSA-N

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1201250

Molecule Features

CHEMBL1201250 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:Y Topical:Y Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Dopamine D2 receptor modulator Dopamine D2 receptor PubMed PubMed

Clinical Data

ClinicalTrials.gov BENZQUINAMIDE
The Cochrane Collaboration BENZQUINAMIDE

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 CHEMBL1201250. 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
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 1.000
CHEMBL4081 Coagulation factor III Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.999
CHEMBL2535 Glucose transporter Homo sapiens 0.997
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.995
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.995
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.870
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.632
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.576
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.307



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL4081 Coagulation factor III Homo sapiens 1.000
CHEMBL4302 P-glycoprotein 1 Homo sapiens 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.958
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.956
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.896
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.844
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.760
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.744
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.704
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.657

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
404.5 404.2311 1.85 7 68.31 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.14 .46 .44 1 29 0.65

Structural Alerts

There are 1 structural alerts for CHEMBL1201250. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JSZILQVIPPROJI-UHFFFAOYSA-N
PubChem SID: 170465138
Wikipedia Benzquinamide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201250



ACToR 23844-24-8 63-12-7
ChEBI 27662
DrugBank DB00767
DrugCentral 331
eMolecules 35864747
EPA CompTox Dashboard DTXSID9022657
Guide to Pharmacology 7124
Human Metabolome Database HMDB0014905
IBM Patent System 877C2FAA6E0050281D694AA3FD2285DE
Nikkaji J4.826G
PharmGKB PA164749018
PubChem 2342
PubChem: Thomson Pharma 15328400
SureChEMBL SCHEMBL49405

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