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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1029
CHEMBL1029
Compound Name MIGLUSTAT
ChEMBL Synonyms OGT 918 | ZAVESCA | MIGLUSTAT
Max Phase 4 (Approved)
Trade Names ZAVESCA
Molecular Formula C10H21NO4

Additional synonyms for CHEMBL1029 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Standard InChI InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h ...
Download InChI
Standard InChI Key UQRORFVVSGFNRO-UTINFBMNSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1029

Molecule Features

CHEMBL1029 compound icon
Drug Type:Natural Product-derived Rule of Five:Y First In Class:Y Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Ceramide glucosyltransferase inhibitor Ceramide glucosyltransferase DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cystic FibrosisD003550Orphanet:586Cystic fibrosis2ClinicalTrials
Sandhoff DiseaseD012497Orphanet:796Sandhoff disease3ClinicalTrials
Niemann-Pick Disease, Type CD052556Orphanet:646Niemann-Pick disease type C3ClinicalTrials
Gaucher DiseaseD005776Orphanet:355Gaucher disease3ClinicalTrials

Clinical Data

ClinicalTrials.gov MIGLUSTAT
The Cochrane Collaboration MIGLUSTAT

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 CHEMBL1029. 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
CHEMBL3761 Beta-glucosidase Homo sapiens 1.000
CHEMBL2063 Ceramide glucosyltransferase Homo sapiens 1.000
CHEMBL2179 Beta-glucocerebrosidase Homo sapiens 1.000
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 1.000
CHEMBL2748 Sucrase-isomaltase Homo sapiens 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 0.966
CHEMBL4394 Sphingosine kinase 1 Homo sapiens 0.944
CHEMBL4176 Alpha-L-fucosidase I Homo sapiens 0.918
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.876
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.828
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.728
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.559



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3761 Beta-glucosidase Homo sapiens 1.000
CHEMBL3114 Sucrase-isomaltase Rattus norvegicus 1.000
CHEMBL2063 Ceramide glucosyltransferase Homo sapiens 1.000
CHEMBL2179 Beta-glucocerebrosidase Homo sapiens 1.000
CHEMBL2074 Maltase-glucoamylase Homo sapiens 1.000
CHEMBL2748 Sucrase-isomaltase Homo sapiens 1.000
CHEMBL3513 Acidic alpha-glucosidase Rattus norvegicus 1.000
CHEMBL3482 Beta-galactosidase Bos taurus 1.000
CHEMBL4176 Alpha-L-fucosidase I Homo sapiens 1.000
CHEMBL2966 Adenosine deaminase Bos taurus 0.994
CHEMBL4394 Sphingosine kinase 1 Homo sapiens 0.989
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.974
CHEMBL2304404 Adenosine A1 receptor Cavia porcellus 0.921
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.545
CHEMBL3023 Sphingosine kinase 2 Homo sapiens 0.522
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.369
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.275
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.206

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
219.3 219.1471 -1.45 4 84.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.72 6.94 .03 -.13 0 15 0.46

Structural Alerts

There are no structural alerts for CHEMBL1029

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A16 - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16A - OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16AX - Various alimentary tract and metabolism products
A16AX06 - miglustat

ChemSpider ChemSpider:UQRORFVVSGFNRO-UTINFBMNSA-N
DailyMed miglustat
PubChem SID: 144204381 SID: 170464950
Wikipedia Miglustat

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1029



ACToR 72599-27-0 134282-77-2
BindingDB 18355
Brenda 29143 3896 167735 11067 197536 7722 156331 138681
ChEBI 50381
ChemicalBook CB0125257
DrugBank DB00419
DrugCentral 1807
eMolecules 8722534
EPA CompTox Dashboard DTXSID6045618
FDA SRS ADN3S497AZ
Guide to Pharmacology 4841
Human Metabolome Database HMDB0014563
IBM Patent System 644EB206C7EE51F4DCC78EBFDC3B31DE
LINCS LSM-45962
MolPort MolPort-006-167-541
Nikkaji J258.518I
PDBe NBV
PharmGKB PA10140
PubChem 51634
PubChem: Drugs of the Future 12014416
PubChem: Thomson Pharma 14797912 14822645
SureChEMBL SCHEMBL246893
ZINC ZINC000003794711

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