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Compound Detail

CHEMBL220770

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N#Cc1cnc(C(=O)CCCCCCc2ccccc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220770
Phase Preclinical
Structure Type MOL
InChI Key JOWNZAGZZQQDKI-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
3.92
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.54
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 C17H18N2O2
MW 282.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.41

Activity Summary

IC50 6 meas. best 8.19
Ki 6 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 9.4 9.2667 0.4 3
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 9.4 9.4 0.4 3
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 8.19 8.19 6.5 1
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 8.19 8.17 6.5 2
Liver carboxylesterase 1
CHEMBL2265
 IC50 7.7 7.7 20.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 0.4 nM 9.4 Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamid... 17279740
Fatty-acid amide hydrolase 1 Ki = 0.4 nM 9.4 Inhibition of rat FAAH 18053726
Fatty-acid amide hydrolase 1 Ki = 0.4 nM 9.4 Inhibition of rat recombinant FAAH expressed in Escherichia coli 18247553
Fatty-acid amide hydrolase 1 Ki = 0.4 nM 9.4 Inhibition of rat FAAH 18639454
Fatty-acid amide hydrolase 1 Ki = 0.4 nM 9.4 Inhibition of FAAH 21413808
Fatty-acid amide hydrolase 1 Ki = 1.0 nM 9.0 Inhibition of human FAAH expressed in COS7 cells by [14C]oleamide breakdown 17279740
Fatty-acid amide hydrolase 1 IC50 = 6.5 nM 8.19 Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamid... 17279740
Fatty-acid amide hydrolase 1 IC50 = 6.5 nM 8.19 Inhibition of rat recombinant FAAH expressed in Escherichia coli 18247553
Fatty-acid amide hydrolase 1 IC50 = 7.0 nM 8.15 Inhibition of rat FAAH 18639454
Liver carboxylesterase 1 IC50 = 20.0 nM 7.7 Inhibition of TGH 17279740
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 18639454

Literature References

PubMed DOI Target Context # Activities
17279740 10.1021/jm0611509 Fatty-acid amide hydrolase 1 3
18247553 10.1021/jm701210y Unchecked 3
17279740 10.1021/jm0611509 Unchecked 2
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 Liver carboxylesterase 1 1
17279740 10.1021/jm0611509 Neutral cholesterol ester hydrolase 1 1
18053726 10.1016/j.bmc.2007.11.015 Fatty-acid amide hydrolase 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
26584396 10.1021/acs.jmedchem.5b01627 Diacylglycerol lipase-alpha 1

Data from ChEMBL 36 via Core Engine