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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742454
CHEMBL1742454
Compound Name SPIRENDOLOL
ChEMBL Synonyms SPIRENDOLOL
Max Phase 0
Trade Names
Molecular Formula C21H31NO3

Additional synonyms for CHEMBL1742454 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NCC(O)COc1cccc2C(=O)C3(CCCCC3)Cc12
Standard InChI InChI=1S/C21H31NO3/c1-20(2,3)22-13-15(23)14-25-18-9-7-8-16-1 ...
Download InChI
Standard InChI Key YLBMSIZZTJEEIO-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1742454

Molecule Features

CHEMBL1742454 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 SPIRENDOLOL
The Cochrane Collaboration SPIRENDOLOL

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1742454. 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
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.999
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.998
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.998
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.994



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
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 0.994
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 0.987
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.987
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.984
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.871

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
345.5 345.2304 3.5 5 58.56 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
13.83 9.52 3.77 1.7 1 25 0.86

Structural Alerts

There are 2 structural alerts for CHEMBL1742454. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YLBMSIZZTJEEIO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742454



ACToR 65429-87-0
IBM Patent System 7903F941C03662478C8E4F644C3743AE
MolPort MolPort-046-417-771
Nikkaji J1.768.267I
PubChem 68857
PubChem: Thomson Pharma 15348775
SureChEMBL SCHEMBL7267192

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