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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1100
CHEMBL1100
Compound Name PARAMETHADIONE
ChEMBL Synonyms PARAMETHADIONE | ISOETHADIONE | PARADIONE
Max Phase 4 (Approved)
Trade Names PARADIONE
Molecular Formula C7H11NO3

Additional synonyms for CHEMBL1100 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1(C)OC(=O)N(C)C1=O
Standard InChI InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3
Standard InChI Key VQASKUSHBVDKGU-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1100

Molecule Features

CHEMBL1100 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Voltage-gated T-type calcium channel blocker Voltage-gated T-type calcium channel PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
EpilepsyD004827EFO:0000474epilepsy4ATC

Clinical Data

ClinicalTrials.gov PARAMETHADIONE
The Cochrane Collaboration PARAMETHADIONE

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 CHEMBL1100. 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
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.985
CHEMBL208 Progesterone receptor Homo sapiens 0.956
CHEMBL299 Protein kinase C alpha Homo sapiens 0.664
CHEMBL3638 RAS guanyl releasing protein 3 Homo sapiens 0.413
CHEMBL4306 Voltage-gated potassium channel subunit Kv1.5 Homo sapiens 0.400
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.246



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL208 Progesterone receptor Homo sapiens 0.974
CHEMBL4235 11-beta-hydroxysteroid dehydrogenase 1 Homo sapiens 0.966
CHEMBL299 Protein kinase C alpha Homo sapiens 0.687
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.447
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.409

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
157.2 157.0739 0.76 1 46.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.3 1.3 0 11 0.56

Structural Alerts

There are no structural alerts for CHEMBL1100

Compound Cross References

ATC N - NERVOUS SYSTEM
N03 - ANTIEPILEPTICS
N03A - ANTIEPILEPTICS
N03AC - Oxazolidine derivatives
N03AC01 - paramethadione

ChemSpider ChemSpider:VQASKUSHBVDKGU-UHFFFAOYSA-N
Wikipedia Paramethadione

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1100



ACToR 115-67-3
ChEBI 7921
DrugBank DB00617
DrugCentral 2059
EPA CompTox Dashboard DTXSID8023420
Guide to Pharmacology 7261
Human Metabolome Database HMDB0014755
IBM Patent System 6693A2CA95F0326474541FDDA33966C9
KEGG Ligand C07411
MolPort MolPort-003-666-699
Nikkaji J5.271J
PharmGKB PA164748880
PubChem 8280
PubChem: Thomson Pharma 15170974
SureChEMBL SCHEMBL34857

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