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Compound Detail

CHEMBL220729

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O=C(O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220729
Phase Preclinical
Structure Type MOL
InChI Key YYZORCCDLMGZTQ-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

301.3
MW (Da)
3.75
ALogP
4
HBA
1
HBD
80.4
PSA (Ų)
0.56
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 C17H19NO4
MW 301.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.04

Activity Summary

Ki 5 meas. best 7.52
IC50 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 8.7 7.375 2.0 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 7.52 7.5133 30.0 3
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 7.52 7.52 30.0 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 6.01 6.01 970.0 1
Liver carboxylesterase 1
CHEMBL2265
 IC50 5.7 5.7 2000.0 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 Inhibition of rat recombinant FAAH expressed in Escherichia coli 18247553
Fatty-acid amide hydrolase 1 Ki = 30.0 nM 7.52 Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamid... 17279740
Fatty-acid amide hydrolase 1 Ki = 30.0 nM 7.52 Inhibition of rat recombinant FAAH expressed in Escherichia coli 18247553
Fatty-acid amide hydrolase 1 Ki = 30.0 nM 7.52 Inhibition of rat FAAH 18639454
Fatty-acid amide hydrolase 1 Ki = 30.0 nM 7.52 Inhibition of FAAH 21413808
Fatty-acid amide hydrolase 1 Ki = 32.0 nM 7.5 Inhibition of human FAAH expressed in COS7 cells by [14C]oleamide breakdown 17279740
Fatty-acid amide hydrolase 1 IC50 = 900.0 nM 6.05 Inhibition of rat FAAH 18639454
Fatty-acid amide hydrolase 1 IC50 = 970.0 nM 6.01 Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamid... 17279740
Liver carboxylesterase 1 IC50 = 2000.0 nM 5.7 Inhibition of TGH 18247553

Literature References

PubMed DOI Target Context # Activities
17279740 10.1021/jm0611509 Fatty-acid amide hydrolase 1 3
17279740 10.1021/jm0611509 Unchecked 2
18247553 10.1021/jm701210y Fatty-acid amide hydrolase 1 2
18247553 10.1021/jm701210y Unchecked 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 Neutral cholesterol ester hydrolase 1 1
17279740 10.1021/jm0611509 Liver carboxylesterase 1 1
18247553 10.1021/jm701210y Neutral cholesterol ester hydrolase 1 1
18247553 10.1021/jm701210y Liver carboxylesterase 1 1
18639454 10.1016/j.bmcl.2008.06.084 Neutral cholesterol ester hydrolase 1 1
18639454 10.1016/j.bmcl.2008.06.084 Liver carboxylesterase 1 1
21413808 10.1021/jm1013693 Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine