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ChEMBL Statistics
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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 0.995
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.964
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.960
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.935
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.895
CHEMBL1907 Aminopeptidase N Homo sapiens 0.732
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.439
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.286
CHEMBL4400 Beta-3 adrenergic receptor Canis lupus familiaris 0.267
CHEMBL3338 Squalene synthetase Homo sapiens 0.243
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.221



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.997
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.979
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.940
CHEMBL1907 Aminopeptidase N Homo sapiens 0.875
CHEMBL5414 Beta-2 adrenergic receptor Cavia porcellus 0.862
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.422
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.359
CHEMBL3338 Squalene synthetase Homo sapiens 0.222

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
551.2 550.9818 4.63 7 52.49 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.96 9.21 5.11 2.98 2 24 0.44

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
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