ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104682
CHEMBL2104682
Compound Name NEBRACETAM
ChEMBL Synonyms NEBRACETAM
Max Phase 0
Trade Names
Molecular Formula C12H16N2O

Additional synonyms for CHEMBL2104682 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCC1CN(Cc2ccccc2)C(=O)C1
Standard InChI InChI=1S/C12H16N2O/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-1 ...
Download InChI
Standard InChI Key LCAFGJGYCUMTGS-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104682

Molecule Features

CHEMBL2104682 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov NEBRACETAM
The Cochrane Collaboration NEBRACETAM

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 CHEMBL2104682. 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
CHEMBL233 Mu opioid receptor Homo sapiens 0.967
CHEMBL2014 Nociceptin receptor Homo sapiens 0.834
CHEMBL237 Kappa opioid receptor Homo sapiens 0.515
CHEMBL236 Delta opioid receptor Homo sapiens 0.261

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL233 Mu opioid receptor Homo sapiens 0.988
CHEMBL2014 Nociceptin receptor Homo sapiens 0.933
CHEMBL237 Kappa opioid receptor Homo sapiens 0.839
CHEMBL236 Delta opioid receptor Homo sapiens 0.698

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
204.3 204.1263 0.23 3 46.33 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.63 -.01 -2.29 1 15 0.77

Structural Alerts

There are no structural alerts for CHEMBL2104682

Compound Cross References

ChemSpider ChemSpider:LCAFGJGYCUMTGS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104682



ACToR 116041-13-5 97205-34-0
IBM Patent System 9827477765CDAD1D27A83FEB4B9B5A2E
Mcule MCULE-4363504719
Nikkaji J356.776A
PubChem 65926
PubChem: Thomson Pharma 14822339
SureChEMBL SCHEMBL195354

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