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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1190737
CHEMBL1190737
Compound Name ISOXAPROLOL
ChEMBL Synonyms ISOXAPROLOL
Max Phase 0
Trade Names
Molecular Formula C19H26N2O3

Additional synonyms for CHEMBL1190737 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(on1)\C=C\c2ccccc2OCC(O)CNC(C)(C)C
Standard InChI InChI=1S/C19H26N2O3/c1-14-11-17(24-21-14)10-9-15-7-5-6-8-18( ...
Download InChI
Standard InChI Key MOIVIHVEHZGRGG-MDZDMXLPSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1190737

Molecule Features

CHEMBL1190737 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 ISOXAPROLOL
The Cochrane Collaboration ISOXAPROLOL

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 CHEMBL1190737. 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
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.993
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.920
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.530
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.355



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
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.681
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.546
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.501
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.478
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.424
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.233

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
330.4 330.1943 3.28 7 67.52 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.87 9.5 2.86 .7 2 24 0.82

Structural Alerts

There are 3 structural alerts for CHEMBL1190737. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MOIVIHVEHZGRGG-MDZDMXLPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1190737



ACToR 75949-60-9 72825-08-2
PubChem 6443854
PubChem: Thomson Pharma 15323561
SureChEMBL SCHEMBL1254595

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