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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL434200
CHEMBL434200
Compound Name TERTATOLOL
ChEMBL Synonyms ARTEX | TERTATOLOL | S-2395
Max Phase 4 (Approved)
Trade Names ARTEX
Molecular Formula C16H25NO2S

Additional synonyms for CHEMBL434200 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NCC(O)COc1cccc2CCCSc12
Standard InChI InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12- ...
Download InChI
Standard InChI Key HTWFXPCUFWKXOP-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL434200

Molecule Features

CHEMBL434200 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC

Clinical Data

ClinicalTrials.gov TERTATOLOL
The Cochrane Collaboration TERTATOLOL

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 CHEMBL434200. 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
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.997
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.944
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.872
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.985
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.974
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.969
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.805
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.420

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
295.5 295.1606 2.85 5 41.49 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.84 9.52 1.03 -1.04 1 20 0.88

Structural Alerts

There are 1 structural alerts for CHEMBL434200. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C07 - BETA BLOCKING AGENTS
C07A - BETA BLOCKING AGENTS
C07AA - Beta blocking agents, non-selective
C07AA16 - tertatolol

ChemSpider ChemSpider:HTWFXPCUFWKXOP-UHFFFAOYSA-N
Wikipedia Tertatolol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL434200



ACToR 34784-64-0
BindingDB 50280934
ChEBI 135244
DrugBank DB13775
DrugCentral 2605
Guide to Pharmacology 571
Human Metabolome Database HMDB0042026
IBM Patent System A7E366C8F3139A6FE23428869ACE9C1C
MolPort MolPort-006-139-704
Nikkaji J323.175E
PubChem 36920
PubChem: Thomson Pharma 14751519
SureChEMBL SCHEMBL49634

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