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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL347830
CHEMBL347830
Compound Name BUFETOLOL
ChEMBL Synonyms Bufetolol | BUFETOLOL HYDROCHLORIDE | Y 6124 [AS HYDROCHLORIDE]
Max Phase 0
Trade Names
Molecular Formula C18H29NO4

Additional synonyms for CHEMBL347830 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NCC(O)COc1ccccc1OCC2CCCO2
Standard InChI InChI=1S/C18H29NO4/c1-18(2,3)19-11-14(20)12-22-16-8-4-5-9-17 ...
Download InChI
Standard InChI Key AKLNLVOZXMQGSI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL347830

Molecule Features

CHEMBL347830 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

Clinical Data

ClinicalTrials.gov BUFETOLOL
The Cochrane Collaboration BUFETOLOL

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 CHEMBL347830. 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 0.999
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.998
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.998
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.901
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.740
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.670
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.611
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.519
CHEMBL2470 Cannabinoid CB2 receptor Rattus norvegicus 0.224



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL1878 Calcium sensing receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.914
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.679
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.660
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.652
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.241

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
323.4 323.2097 2.37 8 59.95 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.91 9.52 2.1 -.07 1 23 0.77

Structural Alerts

There are 1 structural alerts for CHEMBL347830. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AKLNLVOZXMQGSI-UHFFFAOYSA-N
PubChem SID: 170465825

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL347830



ACToR 53684-49-4
ChEBI 135376
DrugCentral 3046
EPA CompTox Dashboard DTXSID9057763
IBM Patent System DAF96A61E026D6E4A09A7AC03725EEE2
Nikkaji J10.891J
PubChem 2465
PubChem: Thomson Pharma 15049716
SureChEMBL SCHEMBL78862

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