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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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL446060

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 0.995
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.807
CHEMBL220 Acetylcholinesterase Homo sapiens 0.803
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.475
CHEMBL229 Alpha-1a adrenergic receptor Homo sapiens 0.330
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.233



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.929
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.697
CHEMBL220 Acetylcholinesterase Homo sapiens 0.504
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.390

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

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
ChEBI 34938
eMolecules 501877
FDA SRS BFH029TL73
IBM Patent System 01A825E02EDC081F0B072C02FA32ED5B
IBM Patents US20040209776 EP0320909B1 US20090298902 US20070275976 EP2088855A1 US20080182756 EP1887868B1 EP1819646A1 EP1322166B1 US20100273651 US7470793 US20100056374 US20060089399 WO2006047126A2 US6376548 US20100105669 US20040168208 US4200758 US20100104616 US20070298969 EP0963976B1 EP0966884A2 US5324710 EP0591764B2 EP1448549A1 US20040167175 EP1478644A1 US7176228 US20070155757 US20020072617 EP1150562B1 EP2120871A1 WO1993022909A1 EP1017674B1 US4093622 EP1569920A2 EP2207417A2 EP1131292B1 US20090149455 US20080139627 US20020026059 US20100056579 US6191071 WO2005005428A1 WO2009039461A2 WO1998051154A1 WO2003070000A1 US20100041552 US4988826 EP1937664A1 WO2007080117A3 WO2002006260A1 US6936624 US6294545 WO2010024422A1 WO2008037486A2 US6031107 US20070119124 US20090176786 US20030125325 WO2001024631A1 WO2008130021A2 EP1965636B1 US7850790 EP0863886B1 US20030114501 EP0229191B1 EP2043425A1 WO2000054586A1 US5526607 EP0699030B1 US20020006924 US6699853 US20060121126 WO2008001946A2 EP1212943A1 WO2001055140A1 EP1562415A1 WO2002043496A2 EP0302612A1 US5977148 EP0611253B1 US20080262057 US6387922 US20090069356 US20100048647 US6369093 US6992098 US20060183639 EP2262368A1 US20020028811 US4332817 EP2215908A1 US4882431 EP1959741A2 US5843978 US20040024026 EP1951664A1 EP2182806A2 US6930076
KEGG Ligand C14334
MolPort MolPort-003-665-461
Nikkaji J2.893B
NMRShiftDB 20208499
PubChem 4944
PubChem: Thomson Pharma 14797671
SureChEMBL SCHEMBL27794
ZINC ZINC01590885

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