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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL219631
CHEMBL219631
Compound Name BESONPRODIL
ChEMBL Synonyms CI-1041 | BESONPRODIL | CO 200461 | PD 0196860
Max Phase 0
Trade Names
Molecular Formula C21H23FN2O3S

Additional synonyms for CHEMBL219631 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][S+](CCN1CCC(Cc2ccc(F)cc2)CC1)c3ccc4NC(=O)Oc4c3
Standard InChI InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8 ...
Download InChI
Standard InChI Key FCBQJNCAKZSIAH-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL219631

Molecule Features

CHEMBL219631 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

Clinical Data

ClinicalTrials.gov BESONPRODIL
The Cochrane Collaboration BESONPRODIL

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 CHEMBL219631. 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
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 1.000
CHEMBL3473 C-C chemokine receptor type 3 Homo sapiens 0.992
CHEMBL1904 Glutamate [NMDA] receptor subunit epsilon 2 Homo sapiens 0.946
CHEMBL2015 Glutamate (NMDA) receptor subunit zeta 1 Homo sapiens 0.924
CHEMBL3406 C-C chemokine receptor type 3 Mus musculus 0.738
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.641



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 1.000
CHEMBL3473 C-C chemokine receptor type 3 Homo sapiens 0.994
CHEMBL2015 Glutamate (NMDA) receptor subunit zeta 1 Homo sapiens 0.991
CHEMBL1904 Glutamate [NMDA] receptor subunit epsilon 2 Homo sapiens 0.986
CHEMBL3406 C-C chemokine receptor type 3 Mus musculus 0.962
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.913
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.697
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.497
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.387
CHEMBL1805 Serotonin 1f (5-HT1f) receptor Homo sapiens 0.377
CHEMBL2182 Serotonin 1e (5-HT1e) receptor Homo sapiens 0.312
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.307
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.218

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
402.5 402.1413 3.77 6 77.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.41 8.01 2.71 1.96 2 28 0.8

Structural Alerts

There are 5 structural alerts for CHEMBL219631. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FCBQJNCAKZSIAH-UHFFFAOYSA-N
PubChem SID: 144210754
Wikipedia Besonprodil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL219631



ACToR 253450-09-8
BindingDB 50204884
eMolecules 28292662
EPA CompTox Dashboard DTXSID2047270
IBM Patent System 130A62549AFB0BB6901C80F650F4499C
Nikkaji J1.861.050G
PubChem 156328
PubChem: Thomson Pharma 14903756
SureChEMBL SCHEMBL2257896

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