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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1487115
CHEMBL1487115
Compound Name BINOSPIRONE
ChEMBL Synonyms MDL 73,005EF | BINOSPIRONE | BINOSPIRONE MESYLATE
Max Phase 0
Trade Names
Molecular Formula C20H26N2O4

Additional synonyms for CHEMBL1487115 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1CC2(CCCC2)CC(=O)N1CCNCC3COc4ccccc4O3
Standard InChI InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)1 ...
Download InChI
Standard InChI Key BVMYCHKQPGEOSI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1487115

Molecule Features

CHEMBL1487115 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

Clinical Data

ClinicalTrials.gov BINOSPIRONE
The Cochrane Collaboration BINOSPIRONE

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 CHEMBL1487115. 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
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 1.000
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 1.000
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL3278 Ghrelin receptor Rattus norvegicus 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.944
CHEMBL3446 Serotonin 2a (5-HT2a) receptor Bos taurus 0.919
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.884
CHEMBL327 Alpha-2a adrenergic receptor Rattus norvegicus 0.830
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.571
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.229
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.204



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 1.000
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 1.000
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL3446 Serotonin 2a (5-HT2a) receptor Bos taurus 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 1.000
CHEMBL3278 Ghrelin receptor Rattus norvegicus 1.000
CHEMBL327 Alpha-2a adrenergic receptor Rattus norvegicus 0.997
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.724
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.379
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.343
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.295

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
358.4 358.1893 1.93 5 67.87 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.03 3.44 3.09 1 26 0.64

Structural Alerts

There are 4 structural alerts for CHEMBL1487115. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BVMYCHKQPGEOSI-UHFFFAOYSA-N
PubChem SID: 26751705

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1487115



BindingDB 82518
ChEBI 91740
IBM Patent System 309ED06BA9E3A4982C5234EC6E48A3B0
LINCS LSM-1611
Nikkaji J258.443C
PubChem 60769
PubChem: Thomson Pharma 14852381
SureChEMBL SCHEMBL244369

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