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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1329032
CHEMBL1329032
Compound Name ISOSPAGLUMIC ACID
ChEMBL Synonyms ISOSPAGLUMIC ACID | N-Acetylaspartylglutamate
Max Phase 0
Trade Names
Molecular Formula C11H16N2O8

Additional synonyms for CHEMBL1329032 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Standard InChI InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20) ...
Download InChI
Standard InChI Key OPVPGKGADVGKTG-BQBZGAKWSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1329032

Molecule Features

CHEMBL1329032 compound icon
Drug Type:Oligopeptide 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

Clinical Data

ClinicalTrials.gov ISOSPAGLUMIC ACID
The Cochrane Collaboration ISOSPAGLUMIC ACID

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 CHEMBL1329032. 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
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 1.000
CHEMBL3439 Aminopeptidase A Homo sapiens 1.000
CHEMBL3776 Caspase-8 Homo sapiens 1.000
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 1.000
CHEMBL4801 Caspase-1 Homo sapiens 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL4564 Dihydrofolate reductase Mus musculus 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL1741195 Enteropeptidase Homo sapiens 1.000
CHEMBL4270 Matrix metalloproteinase 10 Homo sapiens 1.000
CHEMBL4800 Caspase-1 Mus musculus 1.000
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 1.000
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 1.000
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 1.000
CHEMBL3972 GAR transformylase Homo sapiens 1.000
CHEMBL3736 Angiotensin-converting enzyme 2 Homo sapiens 1.000
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 1.000
CHEMBL3160 Thymidylate synthase Mus musculus 1.000



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5098 Glutamate carboxypeptidase II Rattus norvegicus 1.000
CHEMBL3439 Aminopeptidase A Homo sapiens 1.000
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 1.000
CHEMBL3768 Neprilysin Oryctolagus cuniculus 1.000
CHEMBL4393 Matrix metalloproteinase 12 Homo sapiens 1.000
CHEMBL4564 Dihydrofolate reductase Mus musculus 1.000
CHEMBL333 Matrix metalloproteinase-2 Homo sapiens 1.000
CHEMBL1741195 Enteropeptidase Homo sapiens 1.000
CHEMBL4270 Matrix metalloproteinase 10 Homo sapiens 1.000
CHEMBL4800 Caspase-1 Mus musculus 1.000
CHEMBL1808 Angiotensin-converting enzyme Homo sapiens 1.000
CHEMBL3776 Caspase-8 Homo sapiens 1.000
CHEMBL3972 GAR transformylase Homo sapiens 1.000
CHEMBL4588 Matrix metalloproteinase 8 Homo sapiens 1.000
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL2590 Aminopeptidase N Sus scrofa 1.000
CHEMBL3736 Angiotensin-converting enzyme 2 Homo sapiens 1.000
CHEMBL4074 Angiotensin-converting enzyme Oryctolagus cuniculus 1.000
CHEMBL2902 Dihydrofolate reductase Lactobacillus casei 1.000
CHEMBL283 Matrix metalloproteinase 3 Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
304.3 304.0907 -1.6 9 170.1 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 5 0 10 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.04 - -2.63 -8.37 0 21 0.34

Structural Alerts

There are 5 structural alerts for CHEMBL1329032. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OPVPGKGADVGKTG-BQBZGAKWSA-N
PubChem SID: 104171316 SID: 11112559 SID: 11113480 SID: 124882459 SID: 26751698

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1329032



ACToR 3106-85-2
BindingDB 17658
Brenda 208158 19040 7239 34722 18093 208159 194902 152302
ChEBI 73688
eMolecules 1934358
EPA CompTox Dashboard DTXSID3091535
FDA SRS 1W8M12WXYL
Guide to Pharmacology 1405
IBM Patent System 76800AC98AE164B08D093292AB56EE6B
Metabolights MTBLC73688
MolPort MolPort-003-666-491
Nikkaji J22.752H
PubChem 188803
PubChem: Thomson Pharma 14825413
SureChEMBL SCHEMBL288514
ZINC ZINC000001532510

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