ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104462
CHEMBL2104462
Compound Name MEPIXANOX
ChEMBL Synonyms MEPIXANOX
Max Phase 0
Trade Names
Molecular Formula C20H21NO3

Additional synonyms for CHEMBL2104462 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C(=O)c3ccccc3Oc2c1CN4CCCCC4
Standard InChI InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)2 ...
Download InChI
Standard InChI Key PYSOHOOUXFWCFF-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2104462

Molecule Features

CHEMBL2104462 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 MEPIXANOX
The Cochrane Collaboration MEPIXANOX

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104462. 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
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 1.000
CHEMBL220 Acetylcholinesterase Homo sapiens 0.999
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 0.994
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.983
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.897
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.800
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.594
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.537
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.286
CHEMBL287 Sigma opioid receptor Homo sapiens 0.275
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.205



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 1.000
CHEMBL3403 Butyrylcholinesterase Rattus norvegicus 1.000
CHEMBL220 Acetylcholinesterase Homo sapiens 0.998
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.987
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.986
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.721
CHEMBL3411 Prenyl protein specific protease Homo sapiens 0.680
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.676
CHEMBL2524 Alpha-galactosidase A Homo sapiens 0.563
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.560
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.463
CHEMBL5763 Cholinesterase Equus caballus 0.416
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.403
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.367
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.362
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.286
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.282
CHEMBL3623 Quinone reductase 1) Homo sapiens 0.238
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.214

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
323.4 323.1521 3.94 3 38.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.34 4.59 3.61 2 24 0.86

Structural Alerts

There are 1 structural alerts for CHEMBL2104462. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R07 - OTHER RESPIRATORY SYSTEM PRODUCTS
R07A - OTHER RESPIRATORY SYSTEM PRODUCTS
R07AB - Respiratory stimulants
R07AB09 - mepixanox

ChemSpider ChemSpider:PYSOHOOUXFWCFF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104462



ACToR 17854-59-0
ChEBI 135373
DrugCentral 1701
EPA CompTox Dashboard DTXSID90170504
FDA SRS 7419T4YQQW
IBM Patent System 54B1BE2FF3360C0B1D63FDC3C9EDDA75
Nikkaji J107.253F
PubChem 65687
PubChem: Thomson Pharma 15074400
SureChEMBL SCHEMBL932673
ZINC ZINC000004216861

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