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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106582
CHEMBL2106582
Compound Name BINIFIBRATE
ChEMBL Synonyms BINIFIBRATE
Max Phase 0
Trade Names
Molecular Formula C25H23ClN2O7

Additional synonyms for CHEMBL2106582 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(Oc1ccc(Cl)cc1)C(=O)OC(COC(=O)c2cccnc2)COC(=O)c3cccnc3
Standard InChI InChI=1S/C25H23ClN2O7/c1-25(2,35-20-9-7-19(26)8-10-20)24(31) ...
Download InChI
Standard InChI Key BFYRHDVAEJIBON-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106582

Molecule Features

CHEMBL2106582 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov BINIFIBRATE
The Cochrane Collaboration BINIFIBRATE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106582. 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
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.970
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.852
CHEMBL5158 Sodium channel protein type X alpha subunit Mus musculus 0.569
CHEMBL5451 Sodium channel protein type X alpha subunit Homo sapiens 0.421
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.289



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL5158 Sodium channel protein type X alpha subunit Mus musculus 0.812
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.323
CHEMBL4187 Sodium channel protein type II alpha subunit Homo sapiens 0.313
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.232
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.220

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
498.9 498.1194 3.91 10 113.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 0 0 9 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.31 4.33 4.33 3 35 0.3

Structural Alerts

There are 3 structural alerts for CHEMBL2106582. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BFYRHDVAEJIBON-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106582



ACToR 69047-39-8
ChEBI 135800
DrugCentral 372
EPA CompTox Dashboard DTXSID80219113
FDA SRS 9NGZ4GPE20
Nikkaji J18.642B
PubChem 68884
PubChem: Drugs of the Future 12013141
PubChem: Thomson Pharma 15504964
SureChEMBL SCHEMBL49116

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