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Compound Detail

CHEMBL333149

ISOPROPYL DODECYLFLUOROPHOSPHONATE
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CCCCCCCCCCCCP(=O)(F)OC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333149
Name ISOPROPYL DODECYLFLUOROPHOSPHONATE
Phase Preclinical
Structure Type MOL
InChI Key SFRALHFBKRAJPW-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
6.49
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H32FO2P
MW 294.39
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness -0.04

Activity Summary

IC50 9 meas. best 9.1
EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL5774
 IC50 9.1 9.1 0.8 2
Cannabinoid receptor 1
CHEMBL3037
 IC50 8.74 8.7133 1.8 3
Cannabinoid receptor 1
CHEMBL3571
 IC50 8.6 8.6 2.5 1
Fatty-acid amide hydrolase 1
CHEMBL3455
 IC50 8.52 8.52 3.0 2
Cannabinoid receptor 1
CHEMBL3037
 EC50 6.3 6.3 500.0 1
Acetylcholinesterase
CHEMBL3198
 IC50 5.2 5.2 6300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 0.8 nM 9.1 Inhibition of MAGL-mediated 2-arachidonoylglycerol hydrolysis in mouse brain 18752948
Monoglyceride lipase IC50 = 0.8 nM 9.1 Displacement of 2-arachidonylglycerol from MAGL in Swiss Webster mouse brain aft... 18438404
Cannabinoid receptor 1 IC50 = 1.8 nM 8.74 Binding affinity towards Cannabinoid receptor 1 was determined using [3H]-CP- ca... 12951114
Cannabinoid receptor 1 IC50 = 2.0 nM 8.7 Displacement of [3H]CP-55940 from CB1 receptor in mouse brain 18752948
Cannabinoid receptor 1 IC50 = 2.0 nM 8.7 Displacement of radioligand from CB1 receptor in mouse brain membrane 18438404
Cannabinoid receptor 1 IC50 = 2.5 nM 8.6 Binding affinity towards Cannabinoid receptor 1 was determined using [3H]-CP- ca... 12951114
Fatty-acid amide hydrolase 1 IC50 = 3.0 nM 8.52 Inhibition of FAAH-mediated [3H]anandamide hydrolysis in mouse brain 18752948
Fatty-acid amide hydrolase 1 IC50 = 3.0 nM 8.52 Displacement of [3H]anandamide from FAAH in Swiss Webster mouse brain after 5 mi... 18438404
Cannabinoid receptor 1 EC50 = 500.0 nM 6.3 Agonist activity at CB1 receptor in mouse brain membrane assessed as stimulation... 18752948
Acetylcholinesterase IC50 = 6300.0 nM 5.2 Displacement of acetylcholine from AChE in Swiss Webster mouse brain after 5 min... 18438404

Literature References

PubMed DOI Target Context # Activities
18752948 10.1016/j.bmcl.2008.08.007 Mus musculus 45
18438404 10.1038/nchembio.86 Brain 31
18438404 10.1038/nchembio.86 Mus musculus 16
18752948 10.1016/j.bmcl.2008.08.007 Cannabinoid receptor 1 4
12951114 10.1016/s0960-894x(03)00721-2 Cannabinoid receptor 1 2
18438404 10.1038/nchembio.86 Cannabinoid receptor 1 2
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