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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL364713
CHEMBL364713
Compound Name NOSCAPINE
ChEMBL Synonyms TUSSCAPINE | NARCOTINE HYDROCHLORIDE | NARCOTINE | NOSCAPINE | NOSCAPINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names TUSSCAPINE
Molecular Formula C22H23NO7

Additional synonyms for CHEMBL364713 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34
Standard InChI InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4) ...
Download InChI
Standard InChI Key AKNNEGZIBPJZJG-MSOLQXFVSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL364713

Molecule Features

CHEMBL364713 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Multiple MyelomaD009101EFO:0001378multiple myeloma1ClinicalTrials
CoughD003371HP:0012735Cough4ATC

Clinical Data

ClinicalTrials.gov NOSCAPINE
The Cochrane Collaboration NOSCAPINE

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 CHEMBL364713. 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
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.948
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.948
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.904
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.293
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.272
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.247
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.242



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.953
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 0.800
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.519
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.430
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.333
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.269

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
413.4 413.1475 2.88 4 75.69 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.32 2.38 2.35 2 30 0.71

Structural Alerts

There are 1 structural alerts for CHEMBL364713. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R05 - COUGH AND COLD PREPARATIONS
R05D - COUGH SUPPRESSANTS, EXCL. COMBINATIONS WITH EXPECTORANTS
R05DA - Opium alkaloids and derivatives
R05DA07 - noscapine

ChemSpider ChemSpider:AKNNEGZIBPJZJG-MSOLQXFVSA-N
PubChem SID: 11113349 SID: 144203964 SID: 170465539 SID: 49645498 SID: 50104123 SID: 71491 SID: 855860 SID: 90341457
Wikipedia Noscapine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL364713



ACToR 128-62-1
BindingDB 50424716
ChEBI 73237
DrugBank DB06174
DrugCentral 1973
eMolecules 501130
EPA CompTox Dashboard DTXSID4023385
FDA SRS 8V32U4AOQU
Human Metabolome Database HMDB0033439
IBM Patent System B6B8CF39F2A958855E0BE941373B18EB
KEGG Ligand C09592
LINCS LSM-3997
Mcule MCULE-5334942206
Metabolights MTBLC73237
MolPort MolPort-000-487-311
Nikkaji J9.283E
PubChem 275196
PubChem: Thomson Pharma 14904386 14831210
Rhea 73237
SureChEMBL SCHEMBL4559
ZINC ZINC000019418974

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