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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL28211
CHEMBL28211
Compound Name NAFOXIDINE
ChEMBL Synonyms NAFOXIDINE | U-11100A | NAFOXIDINE HYDROCHLORIDE | U-11000A
Max Phase 0
Trade Names
Molecular Formula C29H31NO2

Additional synonyms for CHEMBL28211 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C(=C(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCC5)cc4
Standard InChI InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7- ...
Download InChI
Standard InChI Key JEYWNNAZDLFBFF-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL28211

Molecule Features

CHEMBL28211 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N 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 NAFOXIDINE
The Cochrane Collaboration NAFOXIDINE

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 CHEMBL28211. 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
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL264 Histamine H3 receptor Homo sapiens 0.919
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.426

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL206 Estrogen receptor alpha Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 1.000
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.996
CHEMBL5763 Cholinesterase Equus caballus 0.946
CHEMBL264 Histamine H3 receptor Homo sapiens 0.943
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.449
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.399
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.268
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.254

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
425.6 425.2355 6.42 7 21.7 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.63 5.63 3.45 3 32 0.44

Structural Alerts

There are 1 structural alerts for CHEMBL28211. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JEYWNNAZDLFBFF-UHFFFAOYSA-N
Wikipedia Nafoxidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL28211



ACToR 1845-11-0
BindingDB 50065941
Brenda 55841
ChEBI 34881
EPA CompTox Dashboard DTXSID7022386
FDA SRS 4RIY10WM82
Guide to Pharmacology 4263
IBM Patent System CFA585AB0B8523A9783BECCAC5F7B366 23F92FFFD0FD667E8DA17EF8601F8A2C
KEGG Ligand C14212
Nikkaji J7.793C
PubChem 4416
PubChem: Thomson Pharma 14905117
SureChEMBL SCHEMBL153125
ZINC ZINC000000538045

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