ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105461
CHEMBL2105461
Compound Name BUFENIODE
ChEMBL Synonyms DIIODOBUPHENINE | BUFENIODE | HF 241
Max Phase 0
Trade Names
Molecular Formula C19H23I2NO2

Additional synonyms for CHEMBL2105461 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CCc1ccccc1)NC(C)C(O)c2cc(I)c(O)c(I)c2
Standard InChI InChI=1S/C19H23I2NO2/c1-12(8-9-14-6-4-3-5-7-14)22-13(2)18(23 ...
Download InChI
Standard InChI Key RFIXURDMUINBMD-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105461

Molecule Features

CHEMBL2105461 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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 BUFENIODE
The Cochrane Collaboration BUFENIODE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105461. 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
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 1.000
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 1.000
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.987
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.985
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.980
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.921
CHEMBL3338 Squalene synthetase Homo sapiens 0.720
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.347
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.333



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.999
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.999
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.993
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.977
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.936
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.927
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.828
CHEMBL3338 Squalene synthetase Homo sapiens 0.783
CHEMBL1907 Aminopeptidase N Homo sapiens 0.453
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.434
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.374

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
551.2 550.9818 4.89 7 52.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 1 3 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.97 9.21 5.11 2.98 2 24 0.43

Structural Alerts

There are 5 structural alerts for CHEMBL2105461. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RFIXURDMUINBMD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105461



ACToR 22103-14-6
ChEBI 135827
DrugCentral 3045
IBM Patent System 75FC2566ECCD0496DA8BA3F4CA2DFC7E
Nikkaji J11.951B
PubChem 72087
PubChem: Thomson Pharma 15036865
SureChEMBL SCHEMBL309865

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