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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL434394
CHEMBL434394
Compound Name NEBIVOLOL
ChEMBL Synonyms RO67555 | BYSTOLIC | HYPOLOC | NEBIVOLOL | R65,824 | Nebivolol hydrochloride | NEBILET
Max Phase 4 (Approved)
Trade Names BYSTOLIC | HYPOLOC | NEBILET | NEBIVOLOL HYDROCHLORIDE
Molecular Formula C22H25F2NO4

Additional synonyms for CHEMBL434394 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(CNCC(O)C1CCc2cc(F)ccc2O1)C3CCc4cc(F)ccc4O3
Standard InChI InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(2 ...
Download InChI
Standard InChI Key KOHIRBRYDXPAMZ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Gene Expression Atlas Compounds
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL434394

Molecule Features

CHEMBL434394 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Beta-1 adrenergic receptor antagonist Beta-1 adrenergic receptor DailyMed
Beta-2 adrenergic receptor antagonist Beta-2 adrenergic receptor DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
OsteoporosisD010024EFO:0003882osteoporosis0ClinicalTrials
HypertensionD006973EFO:0000537hypertension4ClinicalTrials
DailyMed
DailyMed
DailyMed
ClinicalTrials
Essential HypertensionD000075222EFO:1002032primary hypertension2ClinicalTrials
Marfan SyndromeD008382Orphanet:558Marfan syndrome3ClinicalTrials

Clinical Data

ClinicalTrials.gov NEBIVOLOL
The Cochrane Collaboration NEBIVOLOL

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 CHEMBL434394. 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
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.537
CHEMBL5339 G-protein coupled receptor 120 Homo sapiens 0.326
CHEMBL2581 Cathepsin D Homo sapiens 0.215

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2034 Glucocorticoid receptor Homo sapiens 0.660
CHEMBL5339 G-protein coupled receptor 120 Homo sapiens 0.398
CHEMBL2581 Cathepsin D Homo sapiens 0.315

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
405.4 405.1752 2.36 6 70.95 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.65 4.08 2.75 2 29 0.69

Structural Alerts

There are 1 structural alerts for CHEMBL434394. 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
C07AB12 - nebivolol

ChemSpider ChemSpider:KOHIRBRYDXPAMZ-UHFFFAOYSA-N
DailyMed nebivolol hydrochloride
Wikipedia Nebivolol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL434394



ACToR 99200-09-6 104365-59-5 118457-14-0
Atlas nebivolol
BindingDB 84735
ChEBI 64019
DrugBank DB04861
DrugCentral 1887
eMolecules 902174
EPA CompTox Dashboard DTXSID9040556
Guide to Pharmacology 7246
Human Metabolome Database HMDB0015594
IBM Patent System 73688B0EFC04F3598060CC10BEF7ADAF
MolPort MolPort-003-849-343
Nikkaji J33.390E
PharmGKB PA151958426
PubChem 71301
PubChem: Thomson Pharma 14757350
SureChEMBL SCHEMBL19863

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