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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL50444
CHEMBL50444
Compound Name MEGLUTOL
ChEMBL Synonyms CB-337 | MEGLUTOL
Max Phase 0
Trade Names
Molecular Formula C6H10O5

Additional synonyms for CHEMBL50444 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(O)(CC(=O)O)CC(=O)O
Standard InChI InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H, ...
Download InChI
Standard InChI Key NPOAOTPXWNWTSH-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL50444

Molecule Features

CHEMBL50444 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease0ATC

Clinical Data

ClinicalTrials.gov MEGLUTOL
The Cochrane Collaboration MEGLUTOL

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 CHEMBL50444. 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
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.749

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3720 ATP-citrate synthase Homo sapiens 0.958
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.576

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
162.1 162.0528 -0.31 4 94.83 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.95 - -1.01 -5.74 0 11 0.53

Structural Alerts

There are 2 structural alerts for CHEMBL50444. To view alerts please click here.

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C10 - LIPID MODIFYING AGENTS
C10A - LIPID MODIFYING AGENTS, PLAIN
C10AX - Other lipid modifying agents
C10AX05 - meglutol

ChemSpider ChemSpider:NPOAOTPXWNWTSH-UHFFFAOYSA-N
Wikipedia Meglutol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL50444



ACToR 503-49-1
BindingDB 50160720
Brenda 114596 2460 30080
ChEBI 16831
DrugBank DB04377
DrugCentral 1670
eMolecules 520938
EPA CompTox Dashboard DTXSID90198304
FDA SRS CLA99KCD53
Guide to Pharmacology 2960
Human Metabolome Database HMDB0000355 HMDB0059737
IBM Patent System DD3CE8FECEC70C6DCA994BFD499ED3C2
KEGG Ligand C03761
Mcule MCULE-9846508304
Metabolights MTBLC16831
MolPort MolPort-000-883-332
Nikkaji J6.212J
PDBe MAH
PubChem 1662
PubChem: Drugs of the Future 12015709
PubChem: Thomson Pharma 15147019
SureChEMBL SCHEMBL28443
ZINC ZINC000000001669

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