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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1543
CHEMBL1543
Compound Name GLUTATHIONE
ChEMBL Synonyms GLUTATHIONE
Max Phase 3
Trade Names
Molecular Formula C10H17N3O6S

Additional synonyms for CHEMBL1543 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
Standard InChI InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17) ...
Download InChI
Standard InChI Key RWSXRVCMGQZWBV-WDSKDSINSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1543

Molecule Features

CHEMBL1543 compound icon
Drug Type:Oligopeptide Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Pancreatic NeoplasmsD010190EFO:0002618pancreatic carcinoma2ClinicalTrials
HIV InfectionsD015658EFO:0000764HIV infection2ClinicalTrials
Parkinson DiseaseD010300EFO:0002508Parkinson's disease2ClinicalTrials
Reperfusion InjuryD015427EFO:0002687ischemia reperfusion injury2ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
Persian Gulf SyndromeD018923EFO:0007430persian gulf syndrome1ClinicalTrials
Cystic FibrosisD003550Orphanet:586Cystic fibrosis3ClinicalTrials

Clinical Data

ClinicalTrials.gov GLUTATHIONE
The Cochrane Collaboration GLUTATHIONE

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 CHEMBL1543. 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
CHEMBL2424 Glyoxalase I Homo sapiens 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL2590 Aminopeptidase N Sus scrofa 1.000
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 1.000
CHEMBL4564 Dihydrofolate reductase Mus musculus 1.000
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 1.000
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL3439 Aminopeptidase A Homo sapiens 1.000
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 1.000
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 1.000
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 1.000
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 1.000
CHEMBL3326 Beta-lactamase L1 Stenotrophomonas maltophilia 0.999
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 0.997
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 0.994
CHEMBL2919 Glutamate receptor ionotropic kainate 1 Rattus norvegicus 0.993
CHEMBL1907 Aminopeptidase N Homo sapiens 0.992
CHEMBL5103 Histone deacetylase 10 Homo sapiens 0.991
CHEMBL4791 Endothelin-converting enzyme 1 Homo sapiens 0.982



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2424 Glyoxalase I Homo sapiens 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL2590 Aminopeptidase N Sus scrofa 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 1.000
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 1.000
CHEMBL3902 Glutathione S-transferase Pi Homo sapiens 1.000
CHEMBL4564 Dihydrofolate reductase Mus musculus 1.000
CHEMBL3439 Aminopeptidase A Homo sapiens 1.000
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL3753 Glutamate receptor ionotropic, AMPA 1 Rattus norvegicus 1.000
CHEMBL3392 Thermolysin Bacillus thermoproteolyticus 1.000
CHEMBL1907 Aminopeptidase N Homo sapiens 1.000
CHEMBL2625 Angiotensin-converting enzyme Rattus norvegicus 1.000
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 1.000
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 1.000
CHEMBL2009 Glutamate receptor ionotropic, AMPA 1 Homo sapiens 1.000
CHEMBL3326 Beta-lactamase L1 Stenotrophomonas maltophilia 1.000
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 0.999
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 0.998

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
307.3 307.0838 -2.21 9 158.82 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 6 1 9 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.21 9.3 -1.65 -5.15 0 20 0.26

Structural Alerts

There are 10 structural alerts for CHEMBL1543. To view alerts please click here.

Compound Cross References

ATC V - VARIOUS
V03 - ALL OTHER THERAPEUTIC PRODUCTS
V03A - ALL OTHER THERAPEUTIC PRODUCTS
V03AB - Antidotes
V03AB32 - glutathione

ChemSpider ChemSpider:RWSXRVCMGQZWBV-WDSKDSINSA-N
PubChem SID: 144204924 SID: 170465600
Wikipedia Glutathione

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1543



Atlas glutathione
BindingDB 50422268
Brenda 9169 137653 28772 93826 106196 142 106195 593 30735 153437 154427 44 62912 53702 122594 93443 123233 53708 20335
ChEBI 16856
ChemicalBook CB6320803
DrugBank DB00143
DrugCentral 1312
eMolecules 515159
EPA CompTox Dashboard DTXSID6023101
FDA SRS GAN16C9B8O
Guide to Pharmacology 6737
Human Metabolome Database HMDB0000125
IBM Patent System D219458F7359C032DF4F2F1B6D831977
KEGG Ligand C02471 C00051
Mcule MCULE-3371744018
Metabolights MTBLC16856
MolPort MolPort-000-003-913
Nikkaji J10.686K
PDBe GSH
PubChem 25246407 124886
PubChem: Thomson Pharma 14752011 16061344
SureChEMBL SCHEMBL9167
ZINC ZINC000003830891

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