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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL6995
CHEMBL6995
Compound Name PRACTOLOL
ChEMBL Synonyms AY-21,011 | I.C.I. 50,172 | [3-(4-ACETYLAMINO-PHENOXY)-2-HYDROXY-PROPYL]-ISOPROPYL-AMMONIUM | PRACTOLOL
Max Phase 4 (Approved)
Trade Names
Molecular Formula C14H22N2O3

Additional synonyms for CHEMBL6995 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NCC(O)COc1ccc(NC(=O)C)cc1
Standard InChI InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14 ...
Download InChI
Standard InChI Key DURULFYMVIFBIR-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL6995

Molecule Features

CHEMBL6995 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 PRACTOLOL
The Cochrane Collaboration PRACTOLOL

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 CHEMBL6995. 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
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.999
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.997



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 1.000
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 1.000
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
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.999
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 0.681

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
266.3 266.163 0.75 7 70.59 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.88 9.43 .59 -1.51 1 19 0.68

Structural Alerts

There are 1 structural alerts for CHEMBL6995. 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
C07AB01 - practolol

ChemSpider ChemSpider:DURULFYMVIFBIR-UHFFFAOYSA-N
PubChem SID: 144204479 SID: 170466619 SID: 56463034
Wikipedia Practolol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL6995



ACToR 6673-35-4
BindingDB 25749
ChEBI 258351
DrugBank DB01297
DrugCentral 3486
eMolecules 1933615
EPA CompTox Dashboard DTXSID0021179
Guide to Pharmacology 555
Human Metabolome Database HMDB15411
IBM Patent System 04682E054C47A1FC57FE4A3819AFC4D7
LINCS LSM-1531
Mcule MCULE-7992924679
MolPort MolPort-000-182-968
Nikkaji J8.428J
PubChem 4883
PubChem: Thomson Pharma 15197223
SureChEMBL SCHEMBL39925

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