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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1742476
CHEMBL1742476
Compound Name FLUSOXOLOL
ChEMBL Synonyms FLUSOXOLOL
Max Phase 0
Trade Names
Molecular Formula C22H30FNO4

Additional synonyms for CHEMBL1742476 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)NC[C@@H](O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1
Standard InChI InChI=1S/C22H30FNO4/c1-17(2)24-15-20(25)16-28-22-9-7-21(8-10 ...
Download InChI
Standard InChI Key CYCXZGUVPDRYLG-HXUWFJFHSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1742476

Molecule Features

CHEMBL1742476 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov FLUSOXOLOL
The Cochrane Collaboration FLUSOXOLOL

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 CHEMBL1742476. 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
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.993
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.989
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.976
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.884
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.736
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.719
CHEMBL240 HERG Homo sapiens 0.710
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.421



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 1.000
CHEMBL3373 Beta-2 adrenergic receptor Bos taurus 1.000
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 1.000
CHEMBL2289 Beta-2 adrenergic receptor Canis lupus familiaris 1.000
CHEMBL3892 Sphingosine 1-phosphate receptor Edg-3 Homo sapiens 0.996
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.995
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.994
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.955
CHEMBL4333 Sphingosine 1-phosphate receptor Edg-1 Homo sapiens 0.879
CHEMBL5471 Beta-1 adrenergic receptor Cavia porcellus 0.876
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.511
CHEMBL228 Serotonin transporter Homo sapiens 0.326
CHEMBL240 HERG Homo sapiens 0.261
CHEMBL287 Sigma opioid receptor Homo sapiens 0.252

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
391.5 391.2159 3.2 13 59.95 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
13.92 9.46 3.65 1.52 2 28 0.51

Structural Alerts

There are 3 structural alerts for CHEMBL1742476. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CYCXZGUVPDRYLG-HXUWFJFHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1742476



PubChem 6916046
ZINC ZINC000004216310

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