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Compound Detail

CHEMBL219942

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O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219942
Phase Preclinical
Structure Type MOL
InChI Key DZMRAEAGLIEJDZ-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.81
ALogP
5
HBA
1
HBD
93.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O4
MW 378.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.38

Activity Summary

Ki 8 meas. best 7.99
IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 7.99 7.8433 10.3 3
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 7.98 7.708 10.4 5
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 7.0 7.0 100.0 1
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 10.3 nM 7.99 Inhibition of rat FAAH expressed in Escherichia coli at pH 7.4 18630870
Fatty-acid amide hydrolase 1 Ki = 10.4 nM 7.98 Inhibition of FAAH at pH 7.5 18644727
Fatty-acid amide hydrolase 1 Ki = 14.5 nM 7.84 Inhibition of rat FAAH expressed in Escherichia coli at pH 8.0 18630870
Fatty-acid amide hydrolase 1 Ki = 20.0 nM 7.7 Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamid... 17279740
Fatty-acid amide hydrolase 1 Ki = 20.0 nM 7.7 Inhibition of rat FAAH expressed in Escherichia coli 18630870
Fatty-acid amide hydrolase 1 Ki = 20.0 nM 7.7 Inhibition of FAAH at pH 9 18644727
Fatty-acid amide hydrolase 1 Ki = 26.0 nM 7.58 Inhibition of human FAAH expressed in COS7 cells by [14C]oleamide breakdown 17279740
Fatty-acid amide hydrolase 1 Ki = 26.0 nM 7.58 Inhibition of human recombinant FAAH expressed in african green monkey COS7 cell... 18630870
Fatty-acid amide hydrolase 1 IC50 = 100.0 nM 7.0 Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamid... 17279740
Fatty-acid amide hydrolase 1 IC50 = 100.0 nM 7.0 Inhibition of rat recombinant FAAH expressed in Escherichia coli 18247553

Literature References

PubMed DOI Target Context # Activities
18630870 10.1021/jm800136b Fatty-acid amide hydrolase 1 4
17279740 10.1021/jm0611509 Fatty-acid amide hydrolase 1 3
18644727 10.1016/j.bmcl.2008.06.086 Fatty-acid amide hydrolase 1 3
17279740 10.1021/jm0611509 Unchecked 2
18247553 10.1021/jm701210y Unchecked 2
17279740 10.1021/jm0611509 Neutral cholesterol ester hydrolase 1 1
17279740 10.1021/jm0611509 Liver carboxylesterase 1 1
18247553 10.1021/jm701210y Fatty-acid amide hydrolase 1 1
18247553 10.1021/jm701210y Neutral cholesterol ester hydrolase 1 1
18247553 10.1021/jm701210y Liver carboxylesterase 1 1
18630870 10.1021/jm800136b Unchecked 1
18630870 10.1021/jm800136b Neutral cholesterol ester hydrolase 1 1
18630870 10.1021/jm800136b Liver carboxylesterase 1 1

Data from ChEMBL 36 via Core Engine