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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL266195
CHEMBL266195
Compound Name ALPRENOLOL
ChEMBL Synonyms ALPRENOLOL HYDROCHLORIDE | H 56/28 | ALPRENOLOL
Max Phase 0
Trade Names
Molecular Formula C15H23NO2

Additional synonyms for CHEMBL266195 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NCC(O)COc1ccccc1CC=C
Standard InChI InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16 ...
Download InChI
Standard InChI Key PAZJSJFMUHDSTF-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL266195

Molecule Features

CHEMBL266195 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture 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
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease0ATC

Clinical Data

ClinicalTrials.gov ALPRENOLOL
The Cochrane Collaboration ALPRENOLOL

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 CHEMBL266195. 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
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL3815 Squalene synthetase Rattus norvegicus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL4302 P-glycoprotein 1 Homo sapiens 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.995
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.984
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.912
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.654
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.553
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.368



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3815 Squalene synthetase Rattus norvegicus 1.000
CHEMBL4302 P-glycoprotein 1 Homo sapiens 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.998
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.995
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.966
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.922
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.829
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.819
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.616
CHEMBL287 Sigma opioid receptor Homo sapiens 0.342
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.203

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
249.4 249.1729 2.15 8 41.49 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.88 9.43 2.9 .81 1 18 0.69

Structural Alerts

There are 4 structural alerts for CHEMBL266195. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C07 - BETA BLOCKING AGENTS
C07A - BETA BLOCKING AGENTS
C07AA - Beta blocking agents, non-selective
C07AA01 - alprenolol

ChemSpider ChemSpider:PAZJSJFMUHDSTF-UHFFFAOYSA-N
PubChem SID: 104171111 SID: 124879296 SID: 144203635 SID: 170465812 SID: 26752306 SID: 50105225 SID: 50105226 SID: 90340777
Wikipedia Alprenolol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL266195



ACToR 13655-52-2
BindingDB 25764
Brenda 92426
ChEBI 51211
DrugBank DB00866
DrugCentral 137
EPA CompTox Dashboard DTXSID0045127
Guide to Pharmacology 563
Human Metabolome Database HMDB0015004
IBM Patent System A256EDEE2800A27B53AD1A0BED7D4017
LINCS LSM-1238
Mcule MCULE-8135107027
MolPort MolPort-003-717-938
Nikkaji J8.133G
PharmGKB PA164750541
PubChem 2119
PubChem: Thomson Pharma 15044941
SureChEMBL SCHEMBL34636

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