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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL417799
CHEMBL417799
Compound Name SANGUINARIUM
ChEMBL Synonyms Sanguinarine | Sanguinarium Chloride | Sanguinarine Chloride | Sanguinarine Nitrate | Sanguinarium
Max Phase 0
Trade Names
Molecular Formula C20H14NO4

Additional synonyms for CHEMBL417799 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14
Standard InChI InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13 ...
Download InChI
Standard InChI Key INVGWHRKADIJHF-UHFFFAOYSA-N

Molecule Features

CHEMBL417799 compound icon
Drug Type:Natural Product 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

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 6 structural alerts for CHEMBL417799. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL417799

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 CHEMBL417799. 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
CHEMBL4481 Nitric oxide synthase, inducible Homo sapiens 0.745
CHEMBL4224 Dual specificty protein kinase CLK1 Homo sapiens 0.665
CHEMBL1781 DNA topoisomerase I Homo sapiens 0.389
CHEMBL1075280 Dual specificity protein kinase CLK1 Mus musculus 0.271
CHEMBL4376 Dual-specificity tyrosine-phosphorylation regulated kinase 2 Homo sapiens 0.200

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4376 Dual-specificity tyrosine-phosphorylation regulated kinase 2 Homo sapiens 0.949
CHEMBL4226 Dual specificity protein kinase CLK3 Homo sapiens 0.872
CHEMBL1781 DNA topoisomerase I Homo sapiens 0.815
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.791
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.715
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.267
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.233
CHEMBL4481 Nitric oxide synthase, inducible Homo sapiens 0.206

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
332.3 332.0923 3.99 0 40.8 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.76 4.86 4.86 4 25 0.36

Compound Cross References

ChemSpider ChemSpider:INVGWHRKADIJHF-UHFFFAOYSA-N
PubChem SID: 104171239 SID: 11111810 SID: 11111811 SID: 124752936 SID: 144203819 SID: 170466353 SID: 50110029 SID: 50110030 SID: 90340836
Wikipedia Sanguinarine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL417799



ACToR 2447-54-3
BindingDB 25525
ChEBI 17183
eMolecules 1935983
EPA CompTox Dashboard DTXSID0045204
FDA SRS AV9VK043SS
Human Metabolome Database HMDB29367
IBM Patent System FF0C6E8135FDD55B8A2DEDE854AA2BCF
KEGG Ligand C06162
LINCS LSM-6639
MolPort MolPort-002-526-863
Nikkaji J7.576K
PDBe SAU
PubChem 5154
PubChem: Thomson Pharma 14851081
SureChEMBL SCHEMBL123241
ZINC ZINC00000706

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