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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL455917
CHEMBL455917
Compound Name CHLORAL HYDRATE
ChEMBL Synonyms Notec | Escre | SK-CHLORAL HYDRATE | Somnos | NOCTEC | CHLORAL HYDRATE
Max Phase 3
Trade Names
Molecular Formula C2H3Cl3O2

Additional synonyms for CHEMBL455917 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(O)C(Cl)(Cl)Cl
Standard InChI InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
Standard InChI Key RNFNDJAIBTYOQL-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL455917

Molecule Features

CHEMBL455917 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
EPILEPSYD004827EFO:0000474EPILEPSY3
HEART DISEASESD006331EFO:0003777HEART DISEASE4

Clinical Data

ClinicalTrials.gov CHLORAL HYDRATE
The Cochrane Collaboration CHLORAL HYDRATE

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 CHEMBL455917. 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
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.429
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.336
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.327

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3754 Beta-2 adrenergic receptor Rattus norvegicus 0.353
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.323
CHEMBL4031 Beta-3 adrenergic receptor Rattus norvegicus 0.270
CHEMBL246 Beta-3 adrenergic receptor Homo sapiens 0.203

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
165.4 163.9199 0.9 1 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.54 - .99 .99 0 7 0.45

Structural Alerts

There are 5 structural alerts for CHEMBL455917. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N05 - PSYCHOLEPTICS
N05C - HYPNOTICS AND SEDATIVES
N05CC - Aldehydes and derivatives
N05CC01 - chloral hydrate

ChemSpider ChemSpider:RNFNDJAIBTYOQL-UHFFFAOYSA-N
PubChem SID: 144205167 SID: 144207308 SID: 170465484 SID: 29215298
Wikipedia Chloral_hydrate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL455917



ACToR 302-17-0 109128-19-0
ChEBI 28142
DrugBank DB01563
DrugCentral 586
eMolecules 474522
EPA CompTox Dashboard DTXSID7020261
FDA SRS 418M5916WG
Human Metabolome Database HMDB60451
IBM Patent System 5D44C863BF7F9C1639D44BC02779CC0B
KEGG Ligand C06899
Mcule MCULE-8278658791
Nikkaji J1.517B
NMRShiftDB 10024176
PubChem 2707
PubChem: Thomson Pharma 15194948
SureChEMBL SCHEMBL34327
ZINC ZINC03872049

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