ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1255782
CHEMBL1255782
Compound Name EMETINE DIHYDROCHLORIDE HYDRATE
ChEMBL Synonyms Emetine Dihydrochloride Hydrate
Max Phase 0
Trade Names
Molecular Formula C29H43ClN2O5

Additional synonyms for CHEMBL1255782 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O.Cl.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc ...
Download SMILES
Standard InChI InChI=1S/C29H40N2O4.ClH.H2O/c1-6-18-17-31-10-8-20-14-27(33-3 ...
Download InChI
Standard InChI Key LUAVTILJYYPSGE-GXGBFOEMSA-N

Structural Alerts

There are no structural alerts for CHEMBL1255782

Alternate Forms of Compound in ChEMBL


CHEMBL1255782

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 CHEMBL1255782. 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
CHEMBL2535 Glucose transporter Homo sapiens 1.000
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 1.000
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.999
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.997
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.995
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.953
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.940
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.920
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.913
CHEMBL2799 Dopamine transporter Mus musculus 0.891
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.534
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.420
CHEMBL241 Phosphodiesterase 3A Homo sapiens 0.399



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
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 1.000
CHEMBL2056 Dopamine D1 receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL4697 Hexose transporter 1 Plasmodium falciparum 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 1.000
CHEMBL2535 Glucose transporter Homo sapiens 1.000
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.998
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.996
CHEMBL2799 Dopamine transporter Mus musculus 0.983
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.982
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.979
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.951
CHEMBL3467 P-glycoprotein 1 Mus musculus 0.946
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.933
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.928
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.852

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:LUAVTILJYYPSGE-GXGBFOEMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1255782



PubChem 21127119

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