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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL50588
CHEMBL50588
Compound Name EMETINE
ChEMBL Synonyms Emetine | Emetine Dihydrochloride Hydrate | Emetine Dihydrochloride | Emetine HCl | GNF-Pf-196
Max Phase 0
Trade Names
Molecular Formula C29H40N2O4

Additional synonyms for CHEMBL50588 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O ...
Download SMILES
Standard InChI InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5 ...
Download InChI
Standard InChI Key AUVVAXYIELKVAI-CKBKHPSWSA-N

Molecule Features

CHEMBL50588 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

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 no structural alerts for CHEMBL50588

Alternate Forms of Compound in ChEMBL


CHEMBL50588

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 CHEMBL50588. 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
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 1.000
CHEMBL4081 Coagulation factor III Homo sapiens 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.999
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.999
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.996
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.986
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.963
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.947
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.944
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.936
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.680
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.430
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.208



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL4081 Coagulation factor III Homo sapiens 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.996
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.993
CHEMBL326 Alpha-1d adrenergic receptor Rattus norvegicus 0.991
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.985
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.982
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.961
CHEMBL3467 P-glycoprotein 1 Mus musculus 0.952
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.941
CHEMBL5763 Cholinesterase Equus caballus 0.916
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.907
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.903
CHEMBL220 Acetylcholinesterase Homo sapiens 0.612

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
480.6 480.2988 4.95 7 52.19 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.92 3.82 1.54 2 35 0.61

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01A - AGENTS AGAINST AMOEBIASIS AND OTHER PROTOZOAL DISEASES
P01AX - Other agents against amoebiasis and other protozoal diseases
P01AX02 - emetine

P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01A - AGENTS AGAINST AMOEBIASIS AND OTHER PROTOZOAL DISEASES
P01AX - Other agents against amoebiasis and other protozoal diseases
P01AX52 - emetine, combinations

ChemSpider ChemSpider:AUVVAXYIELKVAI-CKBKHPSWSA-N
PubChem SID: 144204452 SID: 170465705 SID: 29215025 SID: 50104287 SID: 50104288 SID: 90341404
Wikipedia Emetine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL50588



ACToR 483-18-1
BindinDB 50216297 38871
ChEBI 4781
FDA SRS X8D5EPO80M
IBM Patent System 594590FBFAF1B145F8C67C9FA370F645
IBM Patents US20040077701 WO2006123122A3 US20050203048 US20100266531 EP1771066A2 EP1201681A1 US5719197 US20090191208 WO1996035426A1 US20090202559 US20100028340 US20090304693 WO2004022097A1 WO2006078746A2 WO2001066743A2 US7601351 WO2002006485A2 US20060183210 WO2001094412A2 US7803630 US20020031801 US6780987 WO2002008394A2 US7850963 US20030166224 US20080269127 US20100239583 US20050142569 WO2010062365A2 US5863936 US20050266532 WO2001034771A2 EP1743012A2 WO2003027094A2 US20080171718 US20040033582 US20090324593 US20100196360 WO2002076397A2 US7776915 US7776858 US6500654 US7285633 US6664091 US20070015162 US20050214376 US20030108934 US20030104400 WO2001096544A2 US7348134 EP1294769A1 US20100021452 WO2001026676A1 EP1440166A2 US20070031882 WO2000061626A1 EP1258496A1 US20040141922 US6261804 US20040115698 US20030118507 US20030022334 EP1534239A2 US7256010 US20020137101 WO2003020894A2 WO2000061774A2 US7452708 EP1102753B1 EP1827473A2 EP1175439A1 US20050176671 EP2182950A1 WO2006003427A1 US7425618 WO2001079498A2 US20100137209 WO2004017923A2 US20060204506 US20080014593 EP0556310A1 WO2009032845A2 US20050227283 US20080267981 WO2002016576A1 EP1841794A2 EP0673782A2 US20020151480 EP1581629A2 EP1597352A2 EP1874816A2 US20030180934 WO2008106116A2 EP2236152A1 US20060294604 WO2005048917A2 WO2004048546A2 US7026299 WO2003037255A2 US20060147902
KEGG Ligand C09421
LINCS LSM-2041
Nikkaji J9.377G
PubChem 10219
PubChem: Thomson Pharma 81075572 15455076
SureChEMBL SCHEMBL56277

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