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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104607
CHEMBL2104607
Compound Name NIKETHAMIDE
ChEMBL Synonyms NICETHAMIDE | NIKETHYL | CORAMINE | NIKETHAMIDE
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names NIKETHYL | CORAMINE
Molecular Formula C10H14N2O

Additional synonyms for CHEMBL2104607 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)C(=O)c1cccnc1
Standard InChI InChI=1S/C10H14N2O/c1-3-12(4-2)10(13)9-6-5-7-11-8-9/h5-8H,3- ...
Download InChI
Standard InChI Key NCYVXEGFNDZQCU-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification
  • Withdrawn Drugs

Alternate Forms of Compound in ChEMBL


CHEMBL2104607

Molecule Features

CHEMBL2104607 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year 1988
Country Multiple unspecified markets
Reason CNS Stimulation
Class Neurotoxicity

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available PubMed PubMed PubMed PubMed PubMed

Clinical Data

ClinicalTrials.gov NIKETHAMIDE
The Cochrane Collaboration NIKETHAMIDE

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 CHEMBL2104607. 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
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.947
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.926
CHEMBL1744525 Nicotinamide phosphoribosyltransferase Homo sapiens 0.527

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1835 Thromboxane-A synthase Homo sapiens 1.000
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.958
CHEMBL4306 Voltage-gated potassium channel subunit Kv1.5 Homo sapiens 0.613
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.612
CHEMBL1744525 Nicotinamide phosphoribosyltransferase Homo sapiens 0.536
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.211

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
178.2 178.1106 1.56 3 33.2 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.01 .92 .92 1 13 0.7

Structural Alerts

There are no structural alerts for CHEMBL2104607

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R07 - OTHER RESPIRATORY SYSTEM PRODUCTS
R07A - OTHER RESPIRATORY SYSTEM PRODUCTS
R07AB - Respiratory stimulants
R07AB52 - nikethamide, combinations

R - RESPIRATORY SYSTEM
R07 - OTHER RESPIRATORY SYSTEM PRODUCTS
R07A - OTHER RESPIRATORY SYSTEM PRODUCTS
R07AB - Respiratory stimulants
R07AB02 - nikethamide

ChemSpider ChemSpider:NCYVXEGFNDZQCU-UHFFFAOYSA-N
PubChem SID: 225144265

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104607



ACToR 59-26-7
Brenda 109203
ChEBI 134814
ChemicalBook CB3677171
DrugCentral 3383
eMolecules 529652
EPA CompTox Dashboard DTXSID9046524
FDA SRS 368IVD6M32
IBM Patent System FF56ECB104F26802596449B387C671DD
LINCS LSM-45832
Mcule MCULE-8692685439
MolPort MolPort-001-783-581
Nikkaji J5.179I
NMRShiftDB 10024263
PubChem 5497
PubChem: Thomson Pharma 14772699
SureChEMBL SCHEMBL246456
ZINC ZINC000000001814

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