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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL188921
CHEMBL188921
Compound Name BUFLOMEDIL
ChEMBL Synonyms BUFLOMEDIL
Max Phase 0
Trade Names
Molecular Formula C17H25NO4

Additional synonyms for CHEMBL188921 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
Standard InChI InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(1 ...
Download InChI
Standard InChI Key OWYLAEYXIQKAOL-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL188921

Molecule Features

CHEMBL188921 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease0ATC

Clinical Data

ClinicalTrials.gov BUFLOMEDIL
The Cochrane Collaboration BUFLOMEDIL

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 CHEMBL188921. 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
CHEMBL4302 P-glycoprotein 1 Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.997
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.997
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.988
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.980
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.973
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.962
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.962
CHEMBL1075228 Melanin-concentrating hormone receptor 1 Rattus norvegicus 0.955
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.949
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.944
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.931
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.903
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.885
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.846
CHEMBL313 Serotonin transporter Rattus norvegicus 0.796
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.761
CHEMBL344 Melanin-concentrating hormone receptor 1 Homo sapiens 0.760
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 0.604
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.586



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4302 P-glycoprotein 1 Homo sapiens 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.997
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.996
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.991
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.979
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.976
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.973
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 0.965
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.961
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.957
CHEMBL5067 Dopamine D1 receptor Sus scrofa 0.954
CHEMBL1075228 Melanin-concentrating hormone receptor 1 Rattus norvegicus 0.893
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.892
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.883
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.860
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.842
CHEMBL344 Melanin-concentrating hormone receptor 1 Homo sapiens 0.683
CHEMBL313 Serotonin transporter Rattus norvegicus 0.661
CHEMBL3361 Dopamine D4 receptor Rattus norvegicus 0.512
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.501

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
307.4 307.1784 2.77 8 48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.15 3.13 .54 1 22 0.69

Structural Alerts

There are 2 structural alerts for CHEMBL188921. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C04 - PERIPHERAL VASODILATORS
C04A - PERIPHERAL VASODILATORS
C04AX - Other peripheral vasodilators
C04AX20 - buflomedil

ChemSpider ChemSpider:OWYLAEYXIQKAOL-UHFFFAOYSA-N
PubChem SID: 11112743 SID: 174006865 SID: 26757801
Wikipedia Buflomedil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL188921



ACToR 55837-25-7
BindingDB 50170664
ChEBI 94538
DrugCentral 422
EPA CompTox Dashboard DTXSID5022697
FDA SRS V7I71DQ432
IBM Patent System 5E6BCEE38B5F9BDB02A13648DEF9860D
LINCS LSM-5365
Mcule MCULE-5840092627
Nikkaji J11.045K
PubChem 2467
PubChem: Thomson Pharma 14776428
SureChEMBL SCHEMBL150905
ZINC ZINC000000005191

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