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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL307429
CHEMBL307429
Compound Name DUVOGLUSTAT
ChEMBL Synonyms DUVOGLUSTAT HYDROCHLORIDE | AT2220 | Deoxynojirimycin | DUVOGLUSTAT
Max Phase 2
Trade Names
Molecular Formula C6H13NO4

Additional synonyms for CHEMBL307429 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3 ...
Download InChI
Standard InChI Key LXBIFEVIBLOUGU-JGWLITMVSA-N

Sources

  • BindingDB Database
  • Clinical Candidates
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL307429

Molecule Features

CHEMBL307429 compound icon
Drug Type:Natural Product-derived 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Lysosomal alpha-glucosidase stabiliser Lysosomal alpha-glucosidase PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Glycogen Storage Disease Type IID006009Orphanet:365Glycogen storage disease due to acid maltase deficiency2ClinicalTrials

Clinical Data

ClinicalTrials.gov DUVOGLUSTAT
The Cochrane Collaboration DUVOGLUSTAT

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 CHEMBL307429. 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
CHEMBL2179 Beta-glucocerebrosidase Homo sapiens 1.000
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 1.000
CHEMBL2748 Sucrase-isomaltase Homo sapiens 1.000
CHEMBL4176 Alpha-L-fucosidase I Homo sapiens 1.000
CHEMBL3761 Beta-glucosidase Homo sapiens 0.997
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.913
CHEMBL5921 Bifunctional protein NCOAT Homo sapiens 0.835
CHEMBL4941 S-methyl-5-thioadenosine phosphorylase Homo sapiens 0.590



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4176 Alpha-L-fucosidase I Homo sapiens 1.000
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 1.000
CHEMBL3513 Acidic alpha-glucosidase Rattus norvegicus 1.000
CHEMBL2179 Beta-glucocerebrosidase Homo sapiens 1.000
CHEMBL2074 Maltase-glucoamylase Homo sapiens 1.000
CHEMBL3482 Beta-galactosidase Bos taurus 1.000
CHEMBL2748 Sucrase-isomaltase Homo sapiens 1.000
CHEMBL3761 Beta-glucosidase Homo sapiens 0.997
CHEMBL2063 Ceramide glucosyltransferase Homo sapiens 0.992
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.895
CHEMBL5921 Bifunctional protein NCOAT Homo sapiens 0.878
CHEMBL4941 S-methyl-5-thioadenosine phosphorylase Homo sapiens 0.668
CHEMBL2664 Adenosylhomocysteinase Homo sapiens 0.288

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
163.2 163.0845 -2.97 1 92.95 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.77 7.53 -1.18 -1.54 0 11 0.28

Structural Alerts

There are no structural alerts for CHEMBL307429

Compound Cross References

ChemSpider ChemSpider:LXBIFEVIBLOUGU-JGWLITMVSA-N
PubChem SID: 26752140

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL307429



ACToR 19130-96-2
BindingDB 18351
Brenda 65073 50691 557 1922
ChEBI 44369
ChemicalBook CB9128150
DrugBank DB03206
eMolecules 1934747
EPA CompTox Dashboard DTXSID70172647
FDA SRS FZ56898FLE
Guide to Pharmacology 4642
IBM Patent System 38FF0C8056A6BF6EE77F0E7AB110BB11
KEGG Ligand C16843
Metabolights MTBLC44369
MolPort MolPort-003-983-553
Nikkaji J261.805B
PDBe NOJ
PubChem 29435
PubChem: Thomson Pharma 15219399 15219397
SureChEMBL SCHEMBL2969
ZINC ZINC000003794714

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