ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1487115
CHEMBL1487115
Compound Name BINOSPIRONE
ChEMBL Synonyms MDL-73005EF | 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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL1487115

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
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 1.000
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 1.000
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 1.000
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.993
CHEMBL3446 Serotonin 2a (5-HT2a) receptor Bos taurus 0.907
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.894
CHEMBL327 Alpha-2a adrenergic receptor Rattus norvegicus 0.808
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.598
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.501
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.466
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.388
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.293



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
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 1.000
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 1.000
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 1.000
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 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
CHEMBL3998 Dopamine D2 receptor Bos taurus 1.000
CHEMBL327 Alpha-2a adrenergic receptor Rattus norvegicus 0.996
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.913
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.763
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.681
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.368
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.351

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1487115



BindingDB 82518
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
spacer