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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL576127
CHEMBL576127
Compound Name FENSPIRIDE
ChEMBL Synonyms FENSPIRIDE HYDROCHLORIDE | FENSPIRIDE | NAT-333 | NDR-5998A
Max Phase 0
Trade Names
Molecular Formula C15H20N2O2

Additional synonyms for CHEMBL576127 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
Standard InChI InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9- ...
Download InChI
Standard InChI Key FVNFBBAOMBJTST-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL576127

Molecule Features

CHEMBL576127 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
Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease0ATC

Clinical Data

ClinicalTrials.gov FENSPIRIDE
The Cochrane Collaboration FENSPIRIDE

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 CHEMBL576127. 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
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.999
CHEMBL1792 Somatostatin receptor 5 Homo sapiens 0.997
CHEMBL240 HERG Homo sapiens 0.996
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.986
CHEMBL236 Delta opioid receptor Homo sapiens 0.962
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.944
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.899
CHEMBL233 Mu opioid receptor Homo sapiens 0.809
CHEMBL237 Kappa opioid receptor Homo sapiens 0.809
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.796
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.741
CHEMBL231 Histamine H1 receptor Homo sapiens 0.637
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.593
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.590
CHEMBL3004 Multidrug resistance-associated protein 1 Homo sapiens 0.519
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.457
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.399
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.392
CHEMBL4124 Histamine H3 receptor Rattus norvegicus 0.255



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1792 Somatostatin receptor 5 Homo sapiens 1.000
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL236 Delta opioid receptor Homo sapiens 0.997
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.996
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.993
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.991
CHEMBL240 HERG Homo sapiens 0.989
CHEMBL4354 Mu opioid receptor Cavia porcellus 0.983
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.938
CHEMBL233 Mu opioid receptor Homo sapiens 0.917
CHEMBL237 Kappa opioid receptor Homo sapiens 0.859
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.838
CHEMBL231 Histamine H1 receptor Homo sapiens 0.766
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.647
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.504
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.481
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.416
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.358
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.339
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.272

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
260.3 260.1525 1.8 3 41.57 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.44 9.45 .89 -1.09 1 19 0.9

Structural Alerts

There are no structural alerts for CHEMBL576127

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03B - OTHER DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES, INHALANTS
R03BX - Other drugs for obstructive airway diseases, inhalants
R03BX01 - fenspiride

R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03D - OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03DX - Other systemic drugs for obstructive airway diseases
R03DX03 - fenspiride

ChemSpider ChemSpider:FVNFBBAOMBJTST-UHFFFAOYSA-N
PubChem SID: 11111183 SID: 11112904 SID: 90341038
Wikipedia Fenspiride

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL576127



ACToR 5053-06-5
ChEBI 94558
ChemicalBook CB8875352
DrugBank DB08979
DrugCentral 1163
EPA CompTox Dashboard DTXSID4023048
FDA SRS S983QC7HKM
IBM Patent System 7542C7B28CB6AD49D776E700B5BC73C5
LINCS LSM-5410
MolPort MolPort-006-116-612
Nikkaji J8.802A
PubChem 3344
PubChem: Thomson Pharma 14872341
SureChEMBL SCHEMBL21016
ZINC ZINC000000001441

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