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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL347795
CHEMBL347795
Compound Name XIBENOLOL
ChEMBL Synonyms XIBENOLOL
Max Phase 0
Trade Names
Molecular Formula C15H25NO2

Additional synonyms for CHEMBL347795 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(OCC(O)CNC(C)(C)C)c1C
Standard InChI InChI=1S/C15H25NO2/c1-11-7-6-8-14(12(11)2)18-10-13(17)9-16-1 ...
Download InChI
Standard InChI Key RKUQLAPSGZJLGP-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL347795

Molecule Features

CHEMBL347795 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 XIBENOLOL
The Cochrane Collaboration XIBENOLOL

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 CHEMBL347795. 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
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 0.999
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.994
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.983
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.969
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.651
CHEMBL3247 HMG-CoA reductase Rattus norvegicus 0.251
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.206



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
CHEMBL1878 Calcium sensing receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.999
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.992
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.973
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.963
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.880
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.326
CHEMBL3056 Androgen Receptor Mus musculus 0.252

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
251.4 251.1885 2.43 5 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
13.94 9.6 2.83 .59 1 18 0.84

Structural Alerts

There are 1 structural alerts for CHEMBL347795. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RKUQLAPSGZJLGP-UHFFFAOYSA-N
PubChem SID: 170466515

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL347795



ACToR 30187-90-7
ChEBI 135026
DrugCentral 3657
eMolecules 7550518
EPA CompTox Dashboard DTXSID0043848
IBM Patent System 2A676B68E74050E5A96C3A329C63E593
Nikkaji J31.136G
PubChem 146256
PubChem: Thomson Pharma 14749872
SureChEMBL SCHEMBL79879

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