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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL513000
CHEMBL513000
Compound Name EMETINE HYDROCHLORIDE
ChEMBL Synonyms Emetine Dihydrochloride
Max Phase 0
Trade Names
Molecular Formula C29H41ClN2O4

Additional synonyms for CHEMBL513000 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5c ...
Download SMILES
Standard InChI InChI=1S/C29H40N2O4.ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29( ...
Download InChI
Standard InChI Key HUEYSSLYFJVUIS-MRFSYGAJSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL513000

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 CHEMBL513000. 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
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
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.998
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.998
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.995
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.991
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.963
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.942
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.904
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.834
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.786
CHEMBL2799 Dopamine transporter Mus musculus 0.681
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.304
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.230



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
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 0.999
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.999
CHEMBL2535 Glucose transporter Homo sapiens 0.999
CHEMBL2056 Dopamine D1 receptor Homo sapiens 0.994
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.985
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.985
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.983
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.979
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.978
CHEMBL2799 Dopamine transporter Mus musculus 0.940
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.928
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.905
CHEMBL3467 P-glycoprotein 1 Mus musculus 0.827
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.765

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

Structural Alerts

There are no structural alerts for CHEMBL513000

Compound Cross References

ChemSpider ChemSpider:HUEYSSLYFJVUIS-MRFSYGAJSA-N
PubChem SID: 544052 SID: 855836

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL513000



EPA CompTox Dashboard DTXSID80424947
PubChem 6603320 657329
SureChEMBL SCHEMBL636599

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