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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1088977
CHEMBL1088977
Compound Name ADEMETIONINE
ChEMBL Synonyms ADEMETIONINE | MOODPLUS | GUMBARAL | SAMYR 200
Max Phase 4 (Approved)
Trade Names MOODPLUS | SAMYR 200 | GUMBARAL
Molecular Formula C15H22N6O5S

Additional synonyms for CHEMBL1088977 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c ...
Download SMILES
Standard InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23 ...
Download InChI
Standard InChI Key MEFKEPWMEQBLKI-AIRLBKTGSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1088977

Molecule Features

CHEMBL1088977 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Liver DiseasesD008107EFO:0001421liver disease3ClinicalTrials
Liver Cirrhosis, BiliaryD008105EFO:1001486primary biliary cirrhosis2ClinicalTrials

Clinical Data

ClinicalTrials.gov ADEMETIONINE
The Cochrane Collaboration ADEMETIONINE

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 CHEMBL1088977. 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
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 1.000
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL256 Adenosine A3 receptor Homo sapiens 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL3589 Adenosine kinase Homo sapiens 1.000
CHEMBL6069 Pantothenate synthetase Mycobacterium tuberculosis 1.000
CHEMBL226 Adenosine A1 receptor Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL1910 Adenosine deaminase Homo sapiens 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL251 Adenosine A2a receptor Homo sapiens 1.000
CHEMBL3740 Poly [ADP-ribose] polymerase-1 Mus musculus 1.000
CHEMBL3712907 Transmembrane domain-containing protein TMIGD3 Homo sapiens 1.000



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL302 Adenosine A2a receptor Rattus norvegicus 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 1.000
CHEMBL5524 Protein-arginine N-methyltransferase 1 Homo sapiens 1.000
CHEMBL1993 DNA (cytosine-5)-methyltransferase 1 Homo sapiens 1.000
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 1.000
CHEMBL3589 Adenosine kinase Homo sapiens 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 1.000
CHEMBL256 Adenosine A3 receptor Homo sapiens 1.000
CHEMBL3360 Adenosine A3 receptor Rattus norvegicus 1.000
CHEMBL318 Adenosine A1 receptor Rattus norvegicus 1.000
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 1.000
CHEMBL2982 Adenosine kinase Toxoplasma gondii 1.000
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL5662 2,3-dihydroxybenzoate-AMP ligase Mycobacterium tuberculosis 1.000
CHEMBL1795117 Histone-lysine N-methyltransferase, H3 lysine-79 specific Homo sapiens 1.000
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 1.000
CHEMBL1910 Adenosine deaminase Homo sapiens 1.000
CHEMBL3740 Poly [ADP-ribose] polymerase-1 Mus musculus 1.000
CHEMBL226 Adenosine A1 receptor Homo sapiens 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
398.5 398.1372 -3.26 7 185.46 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 4 1 11 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.97 8.08 - - 2 27 0.34

Structural Alerts

There are 9 structural alerts for CHEMBL1088977. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A16 - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16A - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16AA - Amino acids and derivatives
A16AA02 - ademetionine

ChemSpider ChemSpider:MEFKEPWMEQBLKI-AIRLBKTGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1088977



ACToR 23095-97-8 29908-03-0
BindingDB 28422
ChEBI 67040
DrugBank DB00118
DrugCentral 2414
EPA CompTox Dashboard DTXSID6032019
KEGG Ligand C00019
Metabolights MTBLC67040
MolPort MolPort-005-938-266
PubChem 34755
PubChem: Drugs of the Future 56310594
PubChem: Thomson Pharma 14805656 14805657
SureChEMBL SCHEMBL1300198

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