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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1213033
CHEMBL1213033
Compound Name APRINDINE
ChEMBL Synonyms FIBOCIL | COMPOUND 83846 | APRINDINE | COMPOUND 99170 | APRINDINE HYDROCHLORIDE
Max Phase 0
Trade Names
Molecular Formula C22H30N2

Additional synonyms for CHEMBL1213033 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CCCN(C1Cc2ccccc2C1)c3ccccc3
Standard InChI InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21) ...
Download InChI
Standard InChI Key NZLBHDRPUJLHCE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1213033

Molecule Features

CHEMBL1213033 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Arrhythmias, CardiacD001145EFO:0004269cardiac arrhythmia0ATC

Clinical Data

ClinicalTrials.gov APRINDINE
The Cochrane Collaboration APRINDINE

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 CHEMBL1213033. 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
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 0.999
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.967
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.930
CHEMBL2129 Peroxisome proliferator-activated receptor alpha Rattus norvegicus 0.928
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.928
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.843
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.690
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.687
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.581
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.546
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.411
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.296
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.264
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.202



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.997
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.991
CHEMBL2129 Peroxisome proliferator-activated receptor alpha Rattus norvegicus 0.991
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.977
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.969
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.968
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.898
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.837
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.820
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.803
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.743
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.699
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.499
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.467
CHEMBL4018 Neuropeptide Y receptor type 2 Homo sapiens 0.324

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
322.5 322.2409 4.39 8 6.48 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.35 5.68 2.96 2 24 0.71

Structural Alerts

There are 1 structural alerts for CHEMBL1213033. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01B - ANTIARRHYTHMICS, CLASS I AND III
C01BB - Antiarrhythmics, class Ib
C01BB04 - aprindine

ChemSpider ChemSpider:NZLBHDRPUJLHCE-UHFFFAOYSA-N
PubChem SID: 50112831 SID: 90340712
Wikipedia Aprindine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1213033



ACToR 37640-71-4
ChEBI 135370
DrugBank DB01429
DrugCentral 231
EPA CompTox Dashboard DTXSID3022615
FDA SRS 5Y48085P9Q
Human Metabolome Database HMDB0015498
IBM Patent System C4B1A4377448C87E1A3CC3E6E6D720E1
Nikkaji J19.264C
PharmGKB PA164764496
PubChem 2218
PubChem: Thomson Pharma 15494731
SureChEMBL SCHEMBL34545
ZINC ZINC000001420561

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