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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL19224
CHEMBL19224
Compound Name PAPAVERINE
ChEMBL Synonyms PAPAVER HCL | PAVABID | PAPAVERINE | Papaverine hydrochloride
Max Phase 4 (Approved)
Trade Names PAPAVER HCL | PAVABID
Molecular Formula C20H21NO4

Additional synonyms for CHEMBL19224 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
Standard InChI InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12- ...
Download InChI
Standard InChI Key XQYZDYMELSJDRZ-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Gene Expression Atlas Compounds
  • Open TG-GATEs
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL19224

Molecule Features

CHEMBL19224 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
Prostatic NeoplasmsD011471EFO:0001663prostate carcinoma2ClinicalTrials
GastroenteritisD005759EFO:1001463gastroenteritis3ClinicalTrials
Prostatic HyperplasiaD011470EFO:0000284benign prostatic hyperplasia0ClinicalTrials

Clinical Data

ClinicalTrials.gov PAPAVERINE
The Cochrane Collaboration PAPAVERINE

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 CHEMBL19224. 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
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.729
CHEMBL1844 Macrophage colony stimulating factor receptor Homo sapiens 0.592
CHEMBL4898 Neurotrophic tyrosine kinase receptor type 2 Homo sapiens 0.410
CHEMBL241 Phosphodiesterase 3A Homo sapiens 0.399
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.328
CHEMBL220 Acetylcholinesterase Homo sapiens 0.297
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.276
CHEMBL290 Phosphodiesterase 3B Homo sapiens 0.270
CHEMBL2304402 Phosphodiesterase 5A Canis lupus famiaris 0.262
CHEMBL4409 Phosphodiesterase 10A Homo sapiens 0.259



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL290 Phosphodiesterase 3B Homo sapiens 1.000
CHEMBL241 Phosphodiesterase 3A Homo sapiens 1.000
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.610
CHEMBL1827 Phosphodiesterase 5A Homo sapiens 0.525
CHEMBL220 Acetylcholinesterase Homo sapiens 0.512
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.509
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.498
CHEMBL1844 Macrophage colony stimulating factor receptor Homo sapiens 0.471
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.314
CHEMBL288 Phosphodiesterase 4D Homo sapiens 0.203

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
339.4 339.1471 3.86 6 49.81 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.32 2.93 2.9 3 25 0.68

Structural Alerts

There are no structural alerts for CHEMBL19224

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G04 - UROLOGICALS
G04B - UROLOGICALS
G04BE - Drugs used in erectile dysfunction
G04BE02 - papaverine

G - GENITO URINARY SYSTEM AND SEX HORMONES
G04 - UROLOGICALS
G04B - UROLOGICALS
G04BE - Drugs used in erectile dysfunction
G04BE52 - papaverine, combinations

A - ALIMENTARY TRACT AND METABOLISM
A03 - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03A - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03AD - Papaverine and derivatives
A03AD01 - papaverine

ChemSpider ChemSpider:XQYZDYMELSJDRZ-UHFFFAOYSA-N
PubChem SID: 11111623 SID: 11111624 SID: 11111625 SID: 124881091 SID: 50104295 SID: 90341237
Wikipedia Papaverine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL19224



ACToR 58-74-2
Atlas papaverine
BindingDB 14754
Brenda 1540 70552
ChEBI 28241
DrugBank DB01113
DrugCentral 2056
eMolecules 872780
EPA CompTox Dashboard DTXSID4023418
FDA SRS DAA13NKG2Q
Human Metabolome Database HMDB0015245
IBM Patent System A2B3430156DF2AFDBD112B2D30375ECF
KEGG Ligand C06533
LINCS LSM-2338
Mcule MCULE-9598291893
Metabolights MTBLC28241
MolPort MolPort-000-881-409
Nikkaji J10.638K
NMRShiftDB 10017664
PDBe EV1
PharmGKB PA164745550
PubChem 4680
PubChem: Thomson Pharma 14875623
SureChEMBL SCHEMBL34702
ZINC ZINC000000056555

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