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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL357513
CHEMBL357513
Compound Name NADOXOLOL
ChEMBL Synonyms NADOXOLOL | LL 1530
Max Phase 0
Trade Names
Molecular Formula C14H16N2O3

Additional synonyms for CHEMBL357513 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N\C(=N/O)\CC(O)COc1cccc2ccccc12
Standard InChI InChI=1S/C14H16N2O3/c15-14(16-18)8-11(17)9-19-13-7-3-5-10-4- ...
Download InChI
Standard InChI Key UPZVYDSBLFNMLK-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL357513

Molecule Features

CHEMBL357513 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 NADOXOLOL
The Cochrane Collaboration NADOXOLOL

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 CHEMBL357513. 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 0.999
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.854
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.745
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.666
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.664
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.530



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 0.908
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.339
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.290

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
260.3 260.1161 1.72 5 88.07 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.47 4.75 1.86 1.84 2 19 0.33

Structural Alerts

There are 9 structural alerts for CHEMBL357513. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UPZVYDSBLFNMLK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL357513



ACToR 54063-51-3
ChEBI 135071
DrugCentral 1866
IBM Patent System 5816111ABDEEAF9778A631967C285DA7
Nikkaji J12.361G
PubChem 5360985 6328253 37333
PubChem: Thomson Pharma 14774658
SureChEMBL SCHEMBL78303

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