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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL9967
CHEMBL9967
Compound Name PIRENZEPINE
ChEMBL Synonyms LS 519 C12 | Pirenzepine Dihydrochloride | PIRENZEPINE | PIRENZEPINE HYDROCHLORIDE | GASTRI P | GASTROZEPIN
Max Phase 4 (Approved)
Trade Names GASTROZEPIN | GASTRI P
Molecular Formula C19H21N5O2

Additional synonyms for CHEMBL9967 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1
Standard InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7- ...
Download InChI
Standard InChI Key RMHMFHUVIITRHF-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL9967

Molecule Features

CHEMBL9967 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease4ATC
Peptic UlcerD010437HP:0004398Peptic ulcer4ATC

Clinical Data

ClinicalTrials.gov PIRENZEPINE
The Cochrane Collaboration PIRENZEPINE

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 CHEMBL9967. 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
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL317 Muscarinic acetylcholine receptor M4 Rattus norvegicus 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.998
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.983
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.972
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.918
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.890
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.794
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.675
CHEMBL231 Histamine H1 receptor Homo sapiens 0.567
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.524
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.451
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.223



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL317 Muscarinic acetylcholine receptor M4 Rattus norvegicus 1.000
CHEMBL217 Dopamine D2 receptor Homo sapiens 1.000
CHEMBL3737 Serotonin 1a (5-HT1a) receptor Mus musculus 0.996
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.989
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.984
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.977
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.968
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.933
CHEMBL231 Histamine H1 receptor Homo sapiens 0.835
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.831
CHEMBL4701 Histamine H1 receptor Rattus norvegicus 0.621
CHEMBL4282 Serine/threonine-protein kinase AKT Homo sapiens 0.494
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.357
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.349
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.306
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.288
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.283

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
351.4 351.1695 1.56 2 68.78 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.29 7.39 .21 -.07 2 26 0.89

Structural Alerts

There are no structural alerts for CHEMBL9967

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A02 - DRUGS FOR ACID RELATED DISORDERS
A02B - DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
A02BX - Other drugs for peptic ulcer and gastro-oesophageal reflux disease (GORD)
A02BX03 - pirenzepine

ChemSpider ChemSpider:RMHMFHUVIITRHF-UHFFFAOYSA-N
PubChem SID: 104171218 SID: 11111661 SID: 11111662 SID: 11113363 SID: 144203790 SID: 170465793 SID: 26751604 SID: 90341394
Wikipedia Pirenzepine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL9967



ACToR 28797-61-7
BindingDB 39341
Brenda 138750
ChEBI 8247
DrugBank DB00670
DrugCentral 2200
eMolecules 31227793
EPA CompTox Dashboard DTXSID7023487
FDA SRS 3G0285N20N
Guide to Pharmacology 328
Human Metabolome Database HMDB0014808
IBM Patent System 62A0938EDFD8E14BA653D3FD2DEF6858
KEGG Ligand C07508
LINCS LSM-4001
Nikkaji J20.030A
PharmGKB PA10159
PubChem 4848
PubChem: Thomson Pharma 14852009
SureChEMBL SCHEMBL41705
ZINC ZINC000019632927

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