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Compound Detail

CHEMBL444970

CHLORPHRIFOS OXON
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CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444970
Name CHLORPHRIFOS OXON
Phase Preclinical
Structure Type MOL
InChI Key OTMOUPHCTWPNSL-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

334.5
MW (Da)
4.60
ALogP
5
HBA
0
HBD
57.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11Cl3NO4P
MW 334.52
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.31

Activity Summary

IC50 8 meas. best 8.52
Kd 1 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cannabinoid receptor 1
CHEMBL3037
 Kd 9.07 9.07 0.9 1
Cannabinoid receptor 1
CHEMBL3037
 IC50 8.52 7.04 3.0 3
Monoglyceride lipase
CHEMBL5774
 IC50 8.0 8.0 10.0 2
Fatty-acid amide hydrolase 1
CHEMBL3455
 IC50 7.4 6.87 40.0 2
Acetylcholinesterase
CHEMBL3198
 IC50 7.2 7.2 63.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cannabinoid receptor 1 Kd = 0.86 nM 9.07 Displacement of [3H]CP-55940 from CB1 receptor in mouse brain at 100 nM 18752948
Cannabinoid receptor 1 IC50 = 3.0 nM 8.52 Displacement of [3H]CP-55940 from mouse CB1 receptor expressed in HEK293 cells 18752948
Monoglyceride lipase IC50 = 10.0 nM 8.0 Inhibition of MAGL-mediated 2-arachidonoylglycerol hydrolysis in mouse brain 18752948
Cannabinoid receptor 1 IC50 = 10.0 nM 8.0 Displacement of [3H]CP-55940 from CB1 receptor in mouse brain 18752948
Monoglyceride lipase IC50 = 10.0 nM 8.0 Displacement of 2-arachidonylglycerol from MAGL in Swiss Webster mouse brain aft... 18438404
Fatty-acid amide hydrolase 1 IC50 = 40.0 nM 7.4 Inhibition of FAAH-mediated [3H]anandamide hydrolysis in mouse brain 18752948
Acetylcholinesterase IC50 = 63.0 nM 7.2 Displacement of acetylcholine from AChE in Swiss Webster mouse brain after 5 min... 18438404
Fatty-acid amide hydrolase 1 IC50 = 460.0 nM 6.34 Displacement of [3H]anandamide from FAAH in Swiss Webster mouse brain after 5 mi... 18438404
Cannabinoid receptor 1 IC50 = 25000.0 nM 4.6 Displacement of [3H]CP-55940 from mouse CB1 receptor expressed in HEK293 cells i... 18752948

Literature References

PubMed DOI Target Context # Activities
18438404 10.1038/nchembio.86 Brain 15
18438404 10.1038/nchembio.86 Mus musculus 8
18752948 10.1016/j.bmcl.2008.08.007 Cannabinoid receptor 1 6
17319687 10.1021/jf0631934 Muscarinic acetylcholine receptor DM1 4
18752948 10.1016/j.bmcl.2008.08.007 Monoglyceride lipase 1
18752948 10.1016/j.bmcl.2008.08.007 Fatty-acid amide hydrolase 1 1
18438404 10.1038/nchembio.86 Monoglyceride lipase 1
18438404 10.1038/nchembio.86 Fatty-acid amide hydrolase 1 1
18438404 10.1038/nchembio.86 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine