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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL315818
CHEMBL315818
Compound Name PHENIBUT
ChEMBL Synonyms PHENIBUT
Max Phase 4 (Approved)
Trade Names
Molecular Formula C10H13NO2

Additional synonyms for CHEMBL315818 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCC(CC(=O)O)c1ccccc1
Standard InChI InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H, ...
Download InChI
Standard InChI Key DAFOCGYVTAOKAJ-UHFFFAOYSA-N

Sources

  • Manually Added Drugs
  • Scientific Literature
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL315818

Molecule Features

CHEMBL315818 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov PHENIBUT
The Cochrane Collaboration PHENIBUT

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 CHEMBL315818. 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
CHEMBL3768 Neprilysin Oryctolagus cuniculus 0.754

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3768 Neprilysin Oryctolagus cuniculus 0.818
CHEMBL2590 Aminopeptidase N Sus scrofa 0.243
CHEMBL1944 Neprilysin Homo sapiens 0.227

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
179.2 179.0946 -1.72 4 63.31 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.1 10.51 .02 -2.48 1 13 0.58

Structural Alerts

There are no structural alerts for CHEMBL315818

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06B - PSYCHOSTIMULANTS, AGENTS USED FOR ADHD AND NOOTROPICS
N06BX - Other psychostimulants and nootropics
N06BX22 - phenibut

ChemSpider ChemSpider:DAFOCGYVTAOKAJ-UHFFFAOYSA-N
Wikipedia Phenibut

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL315818



ACToR 1078-21-3
ChEBI 136039
DrugCentral 4863
eMolecules 626303
IBM Patent System BA2F9BEEBCAF160E131E84CF1C49F2A7
Mcule MCULE-5816217249
MolPort MolPort-000-163-135
Nikkaji J12.174F
PubChem 14113 74441225
PubChem: Thomson Pharma 15364259
SureChEMBL SCHEMBL340838

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