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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL360861
CHEMBL360861
Compound Name NIFEKALANT
ChEMBL Synonyms NIFEKALANT
Max Phase 0
Trade Names
Molecular Formula C19H27N5O5

Additional synonyms for CHEMBL360861 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)C=C(NCCN(CCO)CCCc2ccc(cc2)[N+](=O)[O-])N(C)C1=O
Standard InChI InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11- ...
Download InChI
Standard InChI Key OEBPANQZQGQPHF-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL360861

Molecule Features

CHEMBL360861 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

Clinical Data

ClinicalTrials.gov NIFEKALANT
The Cochrane Collaboration NIFEKALANT

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 CHEMBL360861. 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
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.999
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.996
CHEMBL287 Sigma opioid receptor Homo sapiens 0.951
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.917
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.857
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.787
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.737
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.717
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.693
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.659
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.604
CHEMBL240 HERG Homo sapiens 0.550
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.434
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.344
CHEMBL3762 Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus 0.225



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 1.000
CHEMBL1997 Equilibrative nucleoside transporter 1 Homo sapiens 0.985
CHEMBL4143 Calpain 2 Sus scrofa 0.957
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.840
CHEMBL287 Sigma opioid receptor Homo sapiens 0.812
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.619
CHEMBL5514 Huntingtin Homo sapiens 0.582
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.402
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.371
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.327
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.321
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.282
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.253
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.227

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
405.5 405.2012 0.33 11 122.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 2 0 10 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.15 2.09 1.07 2 29 0.41

Structural Alerts

There are 5 structural alerts for CHEMBL360861. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OEBPANQZQGQPHF-UHFFFAOYSA-N
PubChem SID: 174007049 SID: 26758059

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL360861



ACToR 130656-51-8
BindingDB 50151866
ChEBI 94575
DrugCentral 1923
EPA CompTox Dashboard DTXSID7048374
FDA SRS 5VZ7GZM43E
IBM Patent System 5FB2CEF1FF23A1DE93A5694FDA78F0BD
LINCS LSM-5458
PubChem 4486
PubChem: Thomson Pharma 14903926
SureChEMBL SCHEMBL157527
ZINC ZINC000000538083

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