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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL446060
CHEMBL446060
Compound Name PROPOXUR
ChEMBL Synonyms PROPOXUR
Max Phase 0
Trade Names
Molecular Formula C11H15NO3

Additional synonyms for CHEMBL446060 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)Oc1ccccc1OC(C)C
Standard InChI InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4 ...
Download InChI
Standard InChI Key ISRUGXGCCGIOQO-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL446060

Molecule Features

CHEMBL446060 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 PROPOXUR
The Cochrane Collaboration PROPOXUR

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 CHEMBL446060. 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
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.935
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.848
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.643
CHEMBL220 Acetylcholinesterase Homo sapiens 0.640
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.405
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.369



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.771
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.575
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.346
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.270
CHEMBL220 Acetylcholinesterase Homo sapiens 0.247
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.222

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
209.2 209.1052 2.3 4 47.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.28 - 1.54 1.54 1 15 0.83

Structural Alerts

There are 2 structural alerts for CHEMBL446060. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11A - CARBAMATES
A11A20 - PROPOXUR
ChemSpider ChemSpider:ISRUGXGCCGIOQO-UHFFFAOYSA-N
PubChem SID: 144209166 SID: 144211524 SID: 26747759 SID: 26753704 SID: 93576724
Wikipedia Propoxur

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL446060



ACToR 114-26-1
BindingDB 50064617
Brenda 3108
ChEBI 34938
eMolecules 501877
EPA CompTox Dashboard DTXSID7021948
FDA SRS BFH029TL73
IBM Patent System 01A825E02EDC081F0B072C02FA32ED5B
KEGG Ligand C14334
MolPort MolPort-003-665-461
Nikkaji J2.893B
NMRShiftDB 20208499
PubChem 4944
PubChem: Thomson Pharma 14797671
SureChEMBL SCHEMBL27794
ZINC ZINC000001590885

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