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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL240773
CHEMBL240773
Compound Name QUINPIROLE
ChEMBL Synonyms QUINPIROLE HYDROCHLORIDE | QUINPIROLE
Max Phase 0
Trade Names
Molecular Formula C13H21N3

Additional synonyms for CHEMBL240773 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@@H]12
Standard InChI InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14 ...
Download InChI
Standard InChI Key FTSUPYGMFAPCFZ-ZWNOBZJWSA-N

Sources

  • BindingDB Database
  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL240773

Molecule Features

CHEMBL240773 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov QUINPIROLE
The Cochrane Collaboration QUINPIROLE

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 CHEMBL240773. 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
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.999
CHEMBL233 Mu opioid receptor Homo sapiens 0.998
CHEMBL3138 Dopamine D3 receptor Rattus norvegicus 0.997
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.988
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.982
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.945
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.892
CHEMBL237 Kappa opioid receptor Homo sapiens 0.888
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.883
CHEMBL4124 Histamine H3 receptor Rattus norvegicus 0.807
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.722
CHEMBL236 Delta opioid receptor Homo sapiens 0.705
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.499
CHEMBL287 Sigma opioid receptor Homo sapiens 0.308
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.272
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.213
CHEMBL3222 Delta opioid receptor Mus musculus 0.212



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.999
CHEMBL3138 Dopamine D3 receptor Rattus norvegicus 0.998
CHEMBL233 Mu opioid receptor Homo sapiens 0.997
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.994
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.994
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.991
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.974
CHEMBL236 Delta opioid receptor Homo sapiens 0.971
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.963
CHEMBL237 Kappa opioid receptor Homo sapiens 0.959
CHEMBL4124 Histamine H3 receptor Rattus norvegicus 0.893
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.891
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.787
CHEMBL3222 Delta opioid receptor Mus musculus 0.780
CHEMBL287 Sigma opioid receptor Homo sapiens 0.691
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.596
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.477

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
219.3 219.1735 2 2 31.92 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.65 2.66 .42 1 16 0.82

Structural Alerts

There are no structural alerts for CHEMBL240773

Compound Cross References

ChemSpider ChemSpider:FTSUPYGMFAPCFZ-ZWNOBZJWSA-N
PubChem SID: 11111699 SID: 11111700 SID: 11112870 SID: 11113890 SID: 26752053 SID: 90341178 SID: 90341722
Wikipedia Quinpirole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL240773



ACToR 80373-22-4
Atlas quinpirole
BindingDB 50018958 84637
ChEBI 75401
EPA CompTox Dashboard DTXSID9048229
FDA SRS 20OP60125T
Guide to Pharmacology 2
IBM Patent System 9AFCD8CB3B43E3341883E8C77B7C06F6
LINCS LSM-2582
Nikkaji J550.497J J37.290K
PubChem 54562
PubChem: Thomson Pharma 14822656 14749084
SureChEMBL SCHEMBL50905
ZINC ZINC000004629192

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