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Compound Detail

CHEMBL97038

DODECANESULFONYL FLUORIDE
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CCCCCCCCCCCCS(=O)(=O)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97038
Name DODECANESULFONYL FLUORIDE
Phase Preclinical
Structure Type MOL
InChI Key UVLRFDMRDPQRSM-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

252.4
MW (Da)
4.21
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H25FO2S
MW 252.40
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.10

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL3455
 IC50 8.7 8.7 2.0 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 8.52 8.52 3.0 1
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 8.52 8.52 3.0 1
Cannabinoid receptor 1
CHEMBL3037
 IC50 8.16 8.155 6.9 2
Cannabinoid receptor 1
CHEMBL3571
 IC50 7.75 7.75 18.0 1
Monoglyceride lipase
CHEMBL5774
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 IC50 = 2.0 nM 8.7 Inhibitory potency of Fatty-acid amide hydrolase with Mouse brain membrane 12951114
Fatty-acid amide hydrolase 1 IC50 = 2.0 nM 8.7 Inhibition of FAAH-mediated [3H]anandamide hydrolysis in mouse brain 18752948
Fatty-acid amide hydrolase 1 IC50 = 3.0 nM 8.52 Inhibitory potency of Fatty-acid amide hydrolase with rat brain membrane 12951114
Fatty-acid amide hydrolase 1 IC50 = 3.0 nM 8.52 Irreversible inhibition of fatty acid amide hydrolase 16078824
Cannabinoid receptor 1 IC50 = 6.9 nM 8.16 Binding affinity towards Cannabinoid receptor 1 was determined using [3H]-CP- ca... 12951114
Cannabinoid receptor 1 IC50 = 7.0 nM 8.15 Displacement of [3H]CP-55940 from CB1 receptor in mouse brain 18752948
Cannabinoid receptor 1 IC50 = 18.0 nM 7.75 Binding affinity towards Cannabinoid receptor 1 was determined using [3H]-CP- ca... 12951114
Monoglyceride lipase IC50 = 200.0 nM 6.7 Inhibition of MAGL-mediated 2-arachidonoylglycerol hydrolysis in mouse brain 18752948

Literature References

PubMed DOI Target Context # Activities
18752948 10.1016/j.bmcl.2008.08.007 Mus musculus 6
12951114 10.1016/s0960-894x(03)00721-2 Cannabinoid receptor 1 2
12951114 10.1016/s0960-894x(03)00721-2 Fatty-acid amide hydrolase 1 2
11133096 10.1016/s0960-894x(00)00566-7 Lipoprotein lipase 1
16078824 10.1021/jm058183t Fatty-acid amide hydrolase 1 1
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
18752948 10.1016/j.bmcl.2008.08.007 Cannabinoid receptor 1 1

Data from ChEMBL 36 via Core Engine