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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL110458
CHEMBL110458
Compound Name MIGALASTAT
ChEMBL Synonyms MIGALASTAT HYDROCHLORIDE | MIGALASTAT | AT-1001, GR-181314A
Max Phase 4 (Approved)
Trade Names AT-1001, GR-181314A
Molecular Formula C6H13NO4

Additional synonyms for CHEMBL110458 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-DPYQTVNSSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL110458

Molecule Features

CHEMBL110458 compound icon
Drug Type:Natural Product-derived 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Alpha-galactosidase A stabiliser Alpha-galactosidase A Other

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Fabry DiseaseD000795Orphanet:324Fabry disease3ClinicalTrials
ClinicalTrials

Clinical Data

ClinicalTrials.gov MIGALASTAT
The Cochrane Collaboration MIGALASTAT

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 CHEMBL110458. 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 CHEMBL110458

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
A16AX14 - migalastat

ChemSpider ChemSpider:LXBIFEVIBLOUGU-DPYQTVNSSA-N
PubChem SID: 11114003

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL110458



ACToR 108147-54-2
BindingDB 50163440
ChEBI 135923
DrugBank DB05018
DrugCentral 5110
FDA SRS C4XNY919FW
IBM Patent System A43CE6780A9EA40BFDE4D0AB3A0FCAC1
Nikkaji J370.938H
PDBe DGJ
PubChem 176077
PubChem: Thomson Pharma 15321768 15066543
SureChEMBL SCHEMBL1479364
ZINC ZINC000001636704

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