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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL357995
CHEMBL357995
Compound Name BOPINDOLOL
ChEMBL Synonyms BOPINDOLOL MALONATE | BOPINDOLOL
Max Phase 0
Trade Names
Molecular Formula C23H28N2O3

Additional synonyms for CHEMBL357995 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
Standard InChI InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15 ...
Download InChI
Standard InChI Key UUOJIACWOAYWEZ-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


CHEMBL357995

Molecule Features

CHEMBL357995 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture 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 BOPINDOLOL
The Cochrane Collaboration BOPINDOLOL

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 CHEMBL357995. 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 0.999
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.976
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.542
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.237

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.941
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.805
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.292
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.263
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.231

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
380.5 380.21 4.47 7 63.35 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.4 4.82 2.82 3 28 0.59

Structural Alerts

There are 2 structural alerts for CHEMBL357995. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C07 - BETA BLOCKING AGENTS
C07A - BETA BLOCKING AGENTS
C07AA - Beta blocking agents, non-selective
C07AA17 - bopindolol

ChemSpider ChemSpider:UUOJIACWOAYWEZ-UHFFFAOYSA-N
PubChem SID: 144205570 SID: 170466106 SID: 26756519
Wikipedia Bopindolol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL357995



ACToR 62658-63-3
DrugBank DB08807
DrugCentral 389
eMolecules 1933634
EPA CompTox Dashboard DTXSID6022684
Human Metabolome Database HMDB0015696
IBM Patent System 6276CF6B1A9A112ED1306E1ADC1FD1DA
LINCS LSM-45796
Nikkaji J245.015A
PubChem 44112
PubChem: Drugs of the Future 12013744
PubChem: Thomson Pharma 15375743
SureChEMBL SCHEMBL49500

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