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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL608
CHEMBL608
Compound Name PROBUCOL
ChEMBL Synonyms LORELCO | Sinlestal | PROBUCOL | Bisbid | DH-581 | LURSELLE
Max Phase 4 (Approved)
Trade Names LORELCO | Sinlestal | Bisbid | Probucol | LURSELLE
Molecular Formula C31H48O2S2

Additional synonyms for CHEMBL608 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O ...
Download SMILES
Standard InChI InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5 ...
Download InChI
Standard InChI Key FYPMFJGVHOHGLL-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • British National Formulary
  • DrugMatrix
  • Gene Expression Atlas Compounds
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL608

Molecule Features

CHEMBL608 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
ATP-binding cassette sub-family A member 1 inhibitor ATP-binding cassette sub-family A member 1 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
HyperlipidemiasD006949EFO:0003774hyperlipidemia3ClinicalTrials
Peripheral Arterial DiseaseD058729EFO:0004265peripheral arterial disease2ClinicalTrials
Diabetic NephropathiesD003928EFO:0000401diabetic nephropathy2ClinicalTrials

Clinical Data

ClinicalTrials.gov PROBUCOL
The Cochrane Collaboration PROBUCOL

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 CHEMBL608. 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
CHEMBL5102 Vanilloid receptor Rattus norvegicus 0.969
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.948
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.855
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.754
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.736
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 0.344



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.992
CHEMBL5102 Vanilloid receptor Rattus norvegicus 0.964
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.873
CHEMBL3735 Vascular cell adhesion protein 1 Homo sapiens 0.814
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.488
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.466
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.437
CHEMBL4315 Purinergic receptor P2Y1 Homo sapiens 0.243
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.232

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
516.9 516.3096 9.91 4 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 2 2 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.27 - 9 9 2 35 0.31

Structural Alerts

There are 4 structural alerts for CHEMBL608. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C10 - LIPID MODIFYING AGENTS
C10A - LIPID MODIFYING AGENTS, PLAIN
C10AX - Other lipid modifying agents
C10AX02 - probucol

ChemSpider ChemSpider:FYPMFJGVHOHGLL-UHFFFAOYSA-N
PubChem SID: 11112687 SID: 123183 SID: 124882521 SID: 144204156 SID: 170464772 SID: 26748484 SID: 50107410 SID: 8139943
Wikipedia Probucol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL608



ACToR 23288-49-5
Atlas probucol
BindingDB 50007260
ChEBI 8427
ChemicalBook CB5244083
DrugBank DB01599
DrugCentral 2269
eMolecules 593939
EPA CompTox Dashboard DTXSID2045440
FDA SRS P3CTH044XJ
Guide to Pharmacology 7277
Human Metabolome Database HMDB0015537
IBM Patent System B38D653A61A9C53DBCDE6EF2297FDB41
KEGG Ligand C07373
LINCS LSM-3617
Mcule MCULE-4445301513
MolPort MolPort-002-042-265
Nikkaji J20.410B
PharmGKB PA451107
PubChem 4912
PubChem: Drugs of the Future 12014197
PubChem: Thomson Pharma 14933920
Selleck probucol
SureChEMBL SCHEMBL4150
ZINC ZINC000001530755

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