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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 | Sanguinarine Nitrate | Sanguinarine Chloride | Sanguinarium Chloride
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
CHEMBL4224 Dual specificty protein kinase CLK1 Homo sapiens 0.930
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.820
CHEMBL4481 Nitric oxide synthase, inducible Homo sapiens 0.705
CHEMBL1781 DNA topoisomerase I Homo sapiens 0.449
CHEMBL1075280 Dual specificity protein kinase CLK1 Mus musculus 0.287
CHEMBL5147 Ephrin type-B receptor 4 Homo sapiens 0.239
CHEMBL4376 Dual-specificity tyrosine-phosphorylation regulated kinase 2 Homo sapiens 0.213



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4376 Dual-specificity tyrosine-phosphorylation regulated kinase 2 Homo sapiens 0.953
CHEMBL5077 Butyrylcholinesterase Equus caballus 0.941
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.897
CHEMBL4226 Dual specificity protein kinase CLK3 Homo sapiens 0.881
CHEMBL1781 DNA topoisomerase I Homo sapiens 0.844
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.751
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.282
CHEMBL4224 Dual specificty protein kinase CLK1 Homo sapiens 0.250

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
332.3 332.0923 3.99 0 40.79 -


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
- - -.65 -.65 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
BindinDB 25525
ChEBI 17183
eMolecules 1935983
FDA SRS AV9VK043SS
Human Metabolome Database HMDB29367
IBM Patent System FF0C6E8135FDD55B8A2DEDE854AA2BCF
IBM Patents EP1357945A2 US20080286318 US20080076781 US20050271601 US20080171321 US20040048918 EP2133076A1 US20040097533 WO2009007768A1 US7544712 US7850981 US20040247648 WO2005016299A1 US5108734 US20050003048 EP1465590A2 EP2190414A2 US20050257295 WO2003097790A2 WO2000018380A1 US20080242767 US20030068283 US20070166371 US20030082112 EP1450790A2 WO2004105680A2 EP2170465A1 US20060222602 EP1443943A1 US20050163727 US20050063921 EP2046324A2 WO2006081924A1 US20100145266 WO2008116614A1 US6471946 WO1997031621A1 US20030118541 EP1693085A1 US6471947 EP0616519A1 WO2000056276A1 US20080025927 US20050058602 EP1418860B1 US5073368 EP1155681A1 US20080003187 US20070086961 WO2005072693A1 US20080247970 EP1341513A1 US20080181716 WO2009005839A2 WO2007053608A2 US20030103914 US20070190086 US20030198604 WO2004071376A2 EP1674078A2 WO2002034221A1 EP1196136A1 US20100150974 WO2009007770A1 EP1309350A2 US20080159967 EP1115372B1 US5128122 EP2116219A1 EP1140050A2 US20080025928 US20050281757 WO2002041765A2 EP2188630A2 US20060110337 US20100285001 EP1845960B1 US5318772 US20070059346 WO2010041777A1 US5468777 EP0406393A1 WO2002002061A2 EP1155683A1 EP1387662A2 EP0583389A1 EP0743060B1 WO2002002128A2 WO2003024391A2 US20100322986 EP2148632A1 EP1986615A2 US20030232021 US6589562 US20070254070 US20080248072 WO1995001154A1 US20060134025 WO2006091676A2 EP1565154A1
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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