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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL87697
CHEMBL87697
Compound Name EPANOLOL
ChEMBL Synonyms ICI 141,292 | EPANOLOL
Max Phase 0
Trade Names
Molecular Formula C20H23N3O4

Additional synonyms for CHEMBL87697 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(CNCCNC(=O)Cc1ccc(O)cc1)COc2ccccc2C#N
Standard InChI InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-2 ...
Download InChI
Standard InChI Key YARKMNAWFIMDKV-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL87697

Molecule Features

CHEMBL87697 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 EPANOLOL
The Cochrane Collaboration EPANOLOL

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 CHEMBL87697. 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
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.891
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.806
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.795



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.976
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.798
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.737
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.715
CHEMBL3548 Peptide N-myristoyltransferase 1 Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) 0.424

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
369.4 369.1689 0.95 10 114.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.87 8.38 1.1 .14 2 27 0.46

Structural Alerts

There are 2 structural alerts for CHEMBL87697. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C07 - BETA BLOCKING AGENTS
C07A - BETA BLOCKING AGENTS
C07AB - Beta blocking agents, selective
C07AB10 - epanolol

ChemSpider ChemSpider:YARKMNAWFIMDKV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL87697



ACToR 86880-51-5
ChEBI 4800
DrugBank DB13757
DrugCentral 4467
IBM Patent System 5E962E319EA46EA0697BF165BEF56478
KEGG Ligand C11773
MolPort MolPort-046-418-876
Nikkaji J25.825C
PubChem 72014
PubChem: Drugs of the Future 12012933
PubChem: Thomson Pharma 14779478
SureChEMBL SCHEMBL78863

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