ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL590540
CHEMBL590540
Compound Name CYSTINE
ChEMBL Synonyms CYSTINE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C6H12N2O4S2

Additional synonyms for CHEMBL590540 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
Standard InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H ...
Download InChI
Standard InChI Key LEVWYRKDKASIDU-IMJSIDKUSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL590540

Molecule Features

CHEMBL590540 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov CYSTINE
The Cochrane Collaboration CYSTINE

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 CHEMBL590540. 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
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 1.000
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 1.000
CHEMBL1918 Glutamate receptor ionotropic kainate 1 Homo sapiens 1.000
CHEMBL3190 Glutamate receptor ionotropic, AMPA 4 Homo sapiens 0.991
CHEMBL2424 Glyoxalase I Homo sapiens 0.990
CHEMBL2590 Aminopeptidase N Sus scrofa 0.989
CHEMBL5689 Tryptophan 5-hydroxylase 1 Homo sapiens 0.980
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 0.966
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.890
CHEMBL4016 Glutamate receptor ionotropic, AMPA 2 Homo sapiens 0.877
CHEMBL2787 Metabotropic glutamate receptor 4 Rattus norvegicus 0.851
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.782
CHEMBL3683 Glutamate receptor ionotropic kainate 2 Homo sapiens 0.757
CHEMBL3768 Neprilysin Oryctolagus cuniculus 0.627
CHEMBL1907 Aminopeptidase N Homo sapiens 0.566
CHEMBL3607 Glutamate receptor ionotropic kainate 2 Rattus norvegicus 0.441
CHEMBL4803 Nitric-oxide synthase, endothelial Homo sapiens 0.367
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 0.308
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.223



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 1.000
CHEMBL4581 Kinesin-like protein 1 Homo sapiens 1.000
CHEMBL2721 Excitatory amino acid transporter 3 Homo sapiens 1.000
CHEMBL1918 Glutamate receptor ionotropic kainate 1 Homo sapiens 1.000
CHEMBL3744 Glutamate receptor ionotropic kainate 3 Rattus norvegicus 0.999
CHEMBL4973 Excitatory amino acid transporter 2 Homo sapiens 0.999
CHEMBL3190 Glutamate receptor ionotropic, AMPA 4 Homo sapiens 0.998
CHEMBL3683 Glutamate receptor ionotropic kainate 2 Homo sapiens 0.998
CHEMBL2424 Glyoxalase I Homo sapiens 0.995
CHEMBL2590 Aminopeptidase N Sus scrofa 0.994
CHEMBL3503 Glutamate receptor ionotropic, AMPA 2 Rattus norvegicus 0.992
CHEMBL3085 Excitatory amino acid transporter 1 Homo sapiens 0.990
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 0.970
CHEMBL2787 Metabotropic glutamate receptor 4 Rattus norvegicus 0.962
CHEMBL3902 Glutathione S-transferase Pi Homo sapiens 0.926
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 0.906
CHEMBL3607 Glutamate receptor ionotropic kainate 2 Rattus norvegicus 0.902
CHEMBL5689 Tryptophan 5-hydroxylase 1 Homo sapiens 0.890
CHEMBL1907 Aminopeptidase N Homo sapiens 0.792
CHEMBL3195 Glycine transporter 2 Rattus norvegicus 0.609

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
240.3 240.0238 -0.81 7 126.64 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.7 8.72 .77 -1.85 0 14 0.34

Structural Alerts

There are 12 structural alerts for CHEMBL590540. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LEVWYRKDKASIDU-IMJSIDKUSA-N
PubChem SID: 144205715 SID: 170465457 SID: 29217764

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL590540



ACToR 349-46-2
Brenda 1218 1967
ChEBI 35491 16283
ChemicalBook CB6394079
DrugBank DB00138
DrugCentral 4130
eMolecules 496151
EPA CompTox Dashboard DTXSID2046418
FDA SRS 48TCX9A1VT
Guide to Pharmacology 5413
Human Metabolome Database HMDB0000192
IBM Patent System 8076B798E0B88ED1621068C06238D993
KEGG Ligand C00491
Mcule MCULE-1862736447
Metabolights MTBLC35491 MTBLC16283
MolPort MolPort-003-698-935
Nikkaji J9.172C
PharmGKB PA449176
PubChem 67678 6992103
PubChem: Thomson Pharma 16879571 14847441
Recon Lcystin
Rhea 35491
SureChEMBL SCHEMBL10226
ZINC ZINC000001532673

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