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Compound Detail

CHEMBL2151432

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C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2151432
Phase Preclinical
Structure Type MOL
InChI Key VYEDIUSUJGAGMG-WBVHZDCISA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
2.89
ALogP
4
HBA
0
HBD
63.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25NO4
MW 343.42
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.13

Activity Summary

IC50 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 8.3 8.28 5.0 6
Monoglyceride lipase
CHEMBL4191
 IC50 5.39 5.39 4060.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 IC50 = 5.0 nM 8.3 Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydroly... 19877691
Fatty-acid amide hydrolase 1 IC50 = 5.0 nM 8.3 Reversible inhibition of human recombinant FAAH assessed as hydrolysis of [3H]-A... 21899370
Fatty-acid amide hydrolase 1 IC50 = 5.37 nM 8.27 Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydroly... 19877691
Fatty-acid amide hydrolase 1 IC50 = 5.37 nM 8.27 Reversible inhibition of human recombinant FAAH assessed as hydrolysis of [3H]-A... 21899370
Fatty-acid amide hydrolase 1 IC50 = 5.37 nM 8.27 Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins b... 23287055
Fatty-acid amide hydrolase 1 IC50 = 5.32 nM 8.27 Inhibition of human recombinant FAAH-mediated [3H]AEA hydrolysis after 10 mins b... 23287055
Monoglyceride lipase IC50 = 4073.8 nM 5.39 Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrol... 19877691
Monoglyceride lipase IC50 = 4060.0 nM 5.39 Inhibition of human recombinant MGL using 2-oleoylglycerol by competitive hydrol... 19877691
Monoglyceride lipase IC50 = 4060.0 nM 5.39 Inhibition of human recombinant MAGL using [3H]-2-OG as substrate incubated for ... 23287055

Literature References

PubMed DOI Target Context # Activities
19877691 10.1021/jm9008532 Fatty-acid amide hydrolase 1 4
19877691 10.1021/jm9008532 Monoglyceride lipase 3
21899370 10.1021/jm200723m Fatty-acid amide hydrolase 1 2
23287055 10.1016/j.ejmech.2012.11.035 Fatty-acid amide hydrolase 1 2
21899370 10.1021/jm200723m Liver 1
23287055 10.1016/j.ejmech.2012.11.035 Monoglyceride lipase 1

Data from ChEMBL 36 via Core Engine