ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL23838
CHEMBL23838
Compound Name PARAOXON
ChEMBL Synonyms PARAOXON
Max Phase 0
Trade Names
Molecular Formula C10H14NO6P

Additional synonyms for CHEMBL23838 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-]
Standard InChI InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10) ...
Download InChI
Standard InChI Key WYMSBXTXOHUIGT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL23838

Molecule Features

CHEMBL23838 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
GlaucomaD005901EFO:0000516glaucoma0ATC

Clinical Data

ClinicalTrials.gov PARAOXON
The Cochrane Collaboration PARAOXON

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 CHEMBL23838. 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
CHEMBL5774 Monoglyceride lipase Mus musculus 1.000
CHEMBL3455 Anandamide amidohydrolase Mus musculus 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.999
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.999
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.994
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.990
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.988
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.985
CHEMBL5514 Huntingtin Homo sapiens 0.978
CHEMBL4132 Voltage-gated L-type calcium channel alpha-1D subunit Rattus norvegicus 0.976
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.974
CHEMBL332 Matrix metalloproteinase-1 Homo sapiens 0.974
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.970
CHEMBL2392 DNA polymerase beta Homo sapiens 0.969
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.952
CHEMBL3198 Acetylcholinesterase Mus musculus 0.932
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.930
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.913
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.836



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5774 Monoglyceride lipase Mus musculus 1.000
CHEMBL3455 Anandamide amidohydrolase Mus musculus 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 1.000
CHEMBL5010 Monoacylglycerol lipase ABHD6 Mus musculus 1.000
CHEMBL4143 Calpain 2 Sus scrofa 0.998
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.998
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.993
CHEMBL5514 Huntingtin Homo sapiens 0.972
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.922
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.919
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.894
CHEMBL2830 Voltage-gated L-type calcium channel alpha-1C subunit Oryctolagus cuniculus 0.886
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.869
CHEMBL3902 Glutathione S-transferase Pi Homo sapiens 0.859
CHEMBL5804 Toll-like receptor 9 Homo sapiens 0.844
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.827
CHEMBL2802 Microbial collagenase Clostridium perfringens (strain 13 / Type A) 0.826
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.821
CHEMBL2392 DNA polymerase beta Homo sapiens 0.809
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.787

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
275.2 275.0559 3.15 7 87.9 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.11 2.11 1 18 0.43

Structural Alerts

There are 9 structural alerts for CHEMBL23838. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01E - ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01EB - Parasympathomimetics
S01EB10 - paraoxon

ChemSpider ChemSpider:WYMSBXTXOHUIGT-UHFFFAOYSA-N
PubChem SID: 144209622 SID: 144213364 SID: 26757694
Wikipedia Paraoxon

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL23838



ACToR 311-45-5
BindingDB 50240416
Brenda 94511 35441 112667 97353 21303 129658 148099 12172 103876 117561 9149 17929 27606 228 5352 20240 53873 93181 163614 197740 1644 58859
ChEBI 27827
DrugCentral 4683
eMolecules 500960
EPA CompTox Dashboard DTXSID6024046
FDA SRS Q9CX8P80JW
Human Metabolome Database HMDB0013035
IBM Patent System FDA40405FC5747FF00057DCEB7AB9251
KEGG Ligand C06606
Metabolights MTBLC27827
PubChem 9395
PubChem: Thomson Pharma 15222031
Rhea 27827
SureChEMBL SCHEMBL26405
ZINC ZINC000001530487

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