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Quick search ChEMBL 36
Compound Detail

CHEMBL446060

PROPOXUR
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CNC(=O)Oc1ccccc1OC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446060
Name PROPOXUR
Phase Preclinical
Structure Type MOL
InChI Key ISRUGXGCCGIOQO-UHFFFAOYSA-N

Known Names

NSC-379584 Propoxur
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
2
Known Names

Molecular Properties

209.2
MW (Da)
2.19
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C11H15NO3
MW 209.25
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.44

Activity Summary

IC50 4 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL2046266
 IC50 7.36 7.05 43.6 2
Acetylcholinesterase
CHEMBL220
 IC50 6.23 5.935 590.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 43.6 nM 7.36 Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellm... 26386602
Acetylcholinesterase IC50 = 182.0 nM 6.74 Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellm... 26386602
Acetylcholinesterase IC50 = 590.0 nM 6.23 Inhibition of recombinant human AChE after 60 mins by Ellman assay 26386602
Acetylcholinesterase IC50 = 2300.0 nM 5.64 Inhibition of recombinant human AChE after 10 mins by Ellman assay 26386602

Literature References

PubMed DOI Target Context # Activities
10096871 10.1021/np980406d Blattella germanica 6
26386602 10.1016/j.bmcl.2015.09.019 Anopheles gambiae 5
26386602 10.1016/j.bmcl.2015.09.019 No relevant target 4
26386602 10.1016/j.bmcl.2015.09.019 Acetylcholinesterase 4
25684426 10.1016/j.bmc.2015.01.026 Unchecked 4
28433681 10.1016/j.ejmech.2017.03.050 Anopheles gambiae 3
22738634 10.1016/j.bmcl.2012.05.103 Acetylcholinesterase 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
30339371 10.1021/acs.jmedchem.8b01060 Aedes aegypti 2
26386602 10.1016/j.bmcl.2015.09.019 Unchecked 2
25684426 10.1016/j.bmc.2015.01.026 NON-PROTEIN TARGET 2
894678 10.1021/jm00218a017 No relevant target 2
- 10.1271/bbb.56.1467 Laodelphax striatellus 2
22738634 10.1016/j.bmcl.2012.05.103 NON-PROTEIN TARGET 2
25684426 10.1016/j.bmc.2015.01.026 Acetylcholinesterase 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
22738634 10.1016/j.bmcl.2012.05.103 Unchecked 1
19850474 10.1016/j.bmcl.2009.09.086 Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine