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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1892145
CHEMBL1892145
Compound Name VINBURNINE
ChEMBL Synonyms VINBURNINE
Max Phase 0
Trade Names
Molecular Formula C19H22N2O

Additional synonyms for CHEMBL1892145 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@@]12CCCN3CCc4c([C@H]13)n(C(=O)C2)c5ccccc45
Standard InChI InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(1 ...
Download InChI
Standard InChI Key WYJAPUKIYAZSEM-MOPGFXCFSA-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


CHEMBL1892145

Molecule Features

CHEMBL1892145 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer 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
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease0ATC

Clinical Data

ClinicalTrials.gov VINBURNINE
The Cochrane Collaboration VINBURNINE

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 CHEMBL1892145. 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
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.927
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.389
CHEMBL3263 Histamine H3 receptor Mus musculus 0.201

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3994 Enoyl-[acyl-carrier-protein] reductase Staphylococcus aureus subsp. aureus MRSA252 0.606
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.528
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.330
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.251

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
294.4 294.1732 3.77 1 25.24 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.13 2.66 1.86 2 22 0.8

Structural Alerts

There are no structural alerts for CHEMBL1892145

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C04 - PERIPHERAL VASODILATORS
C04A - PERIPHERAL VASODILATORS
C04AX - Other peripheral vasodilators
C04AX17 - vinburnine

ChemSpider ChemSpider:WYJAPUKIYAZSEM-MOPGFXCFSA-N
PubChem SID: 144203611 SID: 170466205 SID: 457665 SID: 56463657

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1892145



ACToR 4880-88-0
ChEBI 4740
DrugCentral 2824
eMolecules 1935815
EPA CompTox Dashboard DTXSID6045119
FDA SRS G54D0HMY25
Guide to Pharmacology 345
IBM Patent System F6169C58F226D7E445388CA76F715250
KEGG Ligand C09149
LINCS LSM-2891
Mcule MCULE-3457597200 MCULE-1030644698
Metabolights MTBLC4740
MolPort MolPort-001-742-589
Nikkaji J12.783C
PubChem 71203
PubChem: Thomson Pharma 16085526 14898141
SureChEMBL SCHEMBL456385
ZINC ZINC000019796061

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