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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL152067
CHEMBL152067
Compound Name TALINOLOL
ChEMBL Synonyms TALINOLOL
Max Phase 1
Trade Names
Molecular Formula C20H33N3O3

Additional synonyms for CHEMBL152067 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1
Standard InChI InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(1 ...
Download InChI
Standard InChI Key MXFWWQICDIZSOA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL152067

Molecule Features

CHEMBL152067 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 disease1ATC
Obesity, MorbidD009767EFO:0001074morbid obesity1ClinicalTrials

Clinical Data

ClinicalTrials.gov TALINOLOL
The Cochrane Collaboration TALINOLOL

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 CHEMBL152067. 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
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL1968 Epoxide hydrolase 1 Homo sapiens 1.000
CHEMBL4140 Epoxide hydratase Mus musculus 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL2409 Epoxide hydratase Homo sapiens 0.999
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.977
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.841



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL1968 Epoxide hydrolase 1 Homo sapiens 1.000
CHEMBL4140 Epoxide hydratase Mus musculus 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL2409 Epoxide hydratase Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.999
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.928
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.797

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
363.5 363.2522 3.27 7 82.62 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.82 9.53 2.98 .8 1 26 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL152067. 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
C07AB13 - talinolol

ChemSpider ChemSpider:MXFWWQICDIZSOA-UHFFFAOYSA-N
PubChem SID: 144205724 SID: 170466514 SID: 26757961
Wikipedia Talinolol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL152067



ACToR 57460-41-0 38649-73-9
Brenda 164984 164985
ChEBI 135533
DrugBank DB11770
DrugCentral 2557
eMolecules 7689944
EPA CompTox Dashboard DTXSID6046426
Guide to Pharmacology 4664
Human Metabolome Database HMDB0042020
IBM Patent System 45F827F56CE46B87AE3E0D8353F57B30
LINCS LSM-45852
Mcule MCULE-8833984722
MolPort MolPort-006-328-766
Nikkaji J59.446F
PubChem 68770
PubChem: Thomson Pharma 14926104
SureChEMBL SCHEMBL78047

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