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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742410
CHEMBL1742410
Compound Name PARGOLOL
ChEMBL Synonyms PARGOLOL
Max Phase 0
Trade Names
Molecular Formula C16H23NO3

Additional synonyms for CHEMBL1742410 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NCC(O)COc1ccccc1OCC#C
Standard InChI InChI=1S/C16H23NO3/c1-5-10-19-14-8-6-7-9-15(14)20-12-13(18)1 ...
Download InChI
Standard InChI Key UFNAECVCKNHAKN-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1742410

Molecule Features

CHEMBL1742410 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 PARGOLOL
The Cochrane Collaboration PARGOLOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1742410. 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
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
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.996
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.968
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.945



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL1878 Calcium sensing receptor Homo sapiens 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 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
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.996
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.990
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.862

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
277.4 277.1678 1.83 7 50.72 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.9 9.51 2.32 .15 1 20 0.75

Structural Alerts

There are 3 structural alerts for CHEMBL1742410. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UFNAECVCKNHAKN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742410



ACToR 47082-97-3
IBM Patent System 4D8B250A58A3DEDFE27B5711BF22D3EB
Nikkaji J16.418F
PubChem 68673
PubChem: Drugs of the Future 22395376
PubChem: Thomson Pharma 15393518
SureChEMBL SCHEMBL1254705

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