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Compound Detail

CHEMBL220125

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O=C(CCCCCCc1ccccc1)c1ncco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220125
Phase Preclinical
Structure Type MOL
InChI Key GWMQJJIAUUBGNE-UHFFFAOYSA-N
4
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
4.05
ALogP
3
HBA
0
HBD
43.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO2
MW 257.33
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.07

Activity Summary

IC50 13 meas. best 7.7
Ki 5 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 IC50 7.7 7.7 20.0 4
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 7.37 6.485 43.0 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 7.32 7.32 48.0 3
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 7.32 7.32 48.0 2
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 5.6 5.6 2500.0 3
Neutral cholesterol ester hydrolase 1
CHEMBL5048
 IC50 4.72 4.71 19000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 IC50 = 20.0 nM 7.7 Inhibition of TGH 18247553
Liver carboxylesterase 1 IC50 = 20.0 nM 7.7 Inhibition of TGH 18630870
Liver carboxylesterase 1 IC50 = 20.0 nM 7.7 Inhibition of TGH 18639454
Liver carboxylesterase 1 IC50 = 20.0 nM 7.7 Inhibition of TGH 17279740
Fatty-acid amide hydrolase 1 IC50 = 43.0 nM 7.37 Inhibition of human FAAH 18289847
Fatty-acid amide hydrolase 1 Ki = 48.0 nM 7.32 Inhibition of FAAH 21413808
Fatty-acid amide hydrolase 1 Ki = 48.0 nM 7.32 Inhibition of rat FAAH 18639454
Fatty-acid amide hydrolase 1 Ki = 48.0 nM 7.32 Inhibition of FAAH 18983142
Fatty-acid amide hydrolase 1 Ki = 48.0 nM 7.32 Inhibition of rat recombinant FAAH expressed in Escherichia coli 18247553
Fatty-acid amide hydrolase 1 Ki = 48.0 nM 7.32 Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamid... 17279740
Fatty-acid amide hydrolase 1 IC50 = 2500.0 nM 5.6 Inhibition of rat FAAH 18639454
Fatty-acid amide hydrolase 1 IC50 = 2500.0 nM 5.6 Inhibition of rat FAAH expressed in Escherichia coli 18630870
Fatty-acid amide hydrolase 1 IC50 = 2500.0 nM 5.6 Inhibition of rat recombinant FAAH expressed in Escherichia coli 18247553
Fatty-acid amide hydrolase 1 IC50 = 2500.0 nM 5.6 Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamid... 17279740
Neutral cholesterol ester hydrolase 1 IC50 = 19000.0 nM 4.72 Inhibition of KIAA1363 18247553
Neutral cholesterol ester hydrolase 1 IC50 = 19000.0 nM 4.72 Inhibition of KIAA1363 17279740
Neutral cholesterol ester hydrolase 1 IC50 = 20000.0 nM 4.7 Inhibition of KIAA1363 hydrolase 18630870
Neutral cholesterol ester hydrolase 1 IC50 = 20000.0 nM 4.7 Inhibition of KIAA1363 18639454

Literature References

PubMed DOI Target Context # Activities
17279740 10.1021/jm0611509 Unchecked 3
18247553 10.1021/jm701210y Unchecked 3
18247553 10.1021/jm701210y Fatty-acid amide hydrolase 1 2
18639454 10.1016/j.bmcl.2008.06.084 Unchecked 2
18639454 10.1016/j.bmcl.2008.06.084 Fatty-acid amide hydrolase 1 2
17279740 10.1021/jm0611509 Fatty-acid amide hydrolase 1 2
18630870 10.1021/jm800136b Fatty-acid amide hydrolase 1 1
26584396 10.1021/acs.jmedchem.5b01627 Diacylglycerol lipase-alpha 1
21413808 10.1021/jm1013693 Fatty-acid amide hydrolase 1 1
18639454 10.1016/j.bmcl.2008.06.084 Liver carboxylesterase 1 1
18639454 10.1016/j.bmcl.2008.06.084 Neutral cholesterol ester hydrolase 1 1
18630870 10.1021/jm800136b Unchecked 1
18630870 10.1021/jm800136b Liver carboxylesterase 1 1
18630870 10.1021/jm800136b Neutral cholesterol ester hydrolase 1 1
18983142 10.1021/jm800311k Fatty-acid amide hydrolase 1 1
18289847 10.1016/j.bmcl.2008.01.091 Fatty-acid amide hydrolase 1 1
18247553 10.1021/jm701210y Liver carboxylesterase 1 1
18247553 10.1021/jm701210y Neutral cholesterol ester hydrolase 1 1
17279740 10.1021/jm0611509 Liver carboxylesterase 1 1
17279740 10.1021/jm0611509 Neutral cholesterol ester hydrolase 1 1

Data from ChEMBL 36 via Core Engine