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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL493439
CHEMBL493439
Compound Name EMETINE DIHYDROCHLORIDE
ChEMBL Synonyms Emetine HCl
Max Phase 0
Trade Names
Molecular Formula C29H42Cl2N2O4

Additional synonyms for CHEMBL493439 found using NCI Chemical Identifier Resolver

Compound Representations

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

Molecule Features

CHEMBL493439 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

Structural Alerts

There are no structural alerts for CHEMBL493439

Alternate Forms of Compound in ChEMBL


CHEMBL493439

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 CHEMBL493439. 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

ChemSpider ChemSpider:JROGBPMEKVAPEH-GXGBFOEMSA-N
PubChem SID: 144207595 SID: 50106243

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL493439



ACToR 83029-37-2
eMolecules 30316164
FDA SRS U52OG12P96
MolPort MolPort-027-835-921
PubChem 74764042 3068143
SureChEMBL SCHEMBL2382445

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