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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 | EMETINE HYDROCHLORIDE | Emetine Dihydrochloride | 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

Sources

  • DrugMatrix
  • GSK Malaria Screening
  • Harvard Malaria Screening
  • Novartis Malaria Screening
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • St Jude Leishmania Screening
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL50588

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

ClinicalTrials.gov EMETINE
The Cochrane Collaboration EMETINE

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
CHEMBL2535 Glucose transporter Homo sapiens 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.999
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.998
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.992
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.989
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.754
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.648
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.516
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.465
CHEMBL2799 Dopamine transporter Mus musculus 0.273



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4828 Synaptic vesicular amine transporter Rattus norvegicus 1.000
CHEMBL265 Dopamine D1 receptor Rattus norvegicus 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.999
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.998
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.995
CHEMBL2535 Glucose transporter Homo sapiens 0.989
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.972
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.934
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.880
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.829
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.740
CHEMBL2799 Dopamine transporter Mus musculus 0.727
CHEMBL3467 P-glycoprotein 1 Mus musculus 0.717
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.462
CHEMBL277 Muscarinic acetylcholine receptor M5 Rattus norvegicus 0.377

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
480.7 480.2988 4.94 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

Structural Alerts

There are no structural alerts for CHEMBL50588

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
P01AX52 - emetine, combinations

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

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
BindingDB 50216297 38871
Brenda 19546
ChEBI 4781
DrugCentral 1001
EPA CompTox Dashboard DTXSID5022980
FDA SRS X8D5EPO80M
IBM Patent System 594590FBFAF1B145F8C67C9FA370F645
KEGG Ligand C09421
LINCS LSM-2041
Metabolights MTBLC4781
Nikkaji J9.377G
PubChem 10219
PubChem: Thomson Pharma 81075572 15455076
SureChEMBL SCHEMBL56277
ZINC ZINC000003830747

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