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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL67096
CHEMBL67096
Compound Name TOLIPROLOL
ChEMBL Synonyms Toliprolol | KO 592 [AS HYDROCHLORIDE] | ICI 45763 [AS HYDROCHLORIDE]
Max Phase 0
Trade Names
Molecular Formula C13H21NO2

Additional synonyms for CHEMBL67096 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NCC(O)COc1cccc(C)c1
Standard InChI InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-1 ...
Download InChI
Standard InChI Key NXQMNKUGGYNLBY-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL67096

Molecule Features

CHEMBL67096 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 TOLIPROLOL
The Cochrane Collaboration TOLIPROLOL

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 CHEMBL67096. 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
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.999
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.997
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.968
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.941
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.717
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.656
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.582



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
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
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.999
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.999
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.996
CHEMBL1795116 Protein arginine N-methyltransferase 5 Homo sapiens 0.982
CHEMBL4632 Palmitoyl-CoA oxidase Rattus norvegicus 0.961
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.890
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.718
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.640
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.613
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.577

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
223.3 223.1572 1.73 6 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
13.92 9.51 1.79 -.37 1 16 0.77

Structural Alerts

There are 1 structural alerts for CHEMBL67096. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NXQMNKUGGYNLBY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL67096



ACToR 2933-94-0
ChEBI 134918
DrugCentral 3616
IBM Patent System 9D0CF1670564FD198D7E1AF7E7B099D0
Mcule MCULE-3181316548
Nikkaji J7.942A
PubChem 18047
PubChem: Thomson Pharma 14798007
SureChEMBL SCHEMBL79267

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