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Compound Detail

CHEMBL178398

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O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178398
Phase Preclinical
Structure Type MOL
InChI Key BYQFWIOGPFHXFV-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
4.51
ALogP
5
HBA
0
HBD
68.9
PSA (Ų)
0.42
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 C20H21N3O2
MW 335.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.83

Activity Summary

Ki 7 meas. best 9.54
IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 9.54 9.23 0.3 2
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 9.54 9.54 0.3 3
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 9.54 8.04 0.3 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 9.0 9.0 1.0 1
Liver carboxylesterase 1
CHEMBL2265
 IC50 6.85 6.85 140.0 2
Neutral cholesterol ester hydrolase 1
CHEMBL5048
 IC50 4.05 4.05 90000.0 1
Unchecked
CHEMBL612545
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 0.29 nM 9.54 Inhibitor affinity towards enzymes of class serine hydrolase was determined usin... 15713400
Fatty-acid amide hydrolase 1 Ki = 0.29 nM 9.54 Inhibition of rat FAAH 18053726
Fatty-acid amide hydrolase 1 Ki = 0.29 nM 9.54 Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0 18630870
Fatty-acid amide hydrolase 1 Ki = 0.29 nM 9.54 Inhibition of rat FAAH expressed in Escherichia coli 18630870
Fatty-acid amide hydrolase 1 Ki = 0.29 nM 9.54 Inhibition of FAAH at pH 9 18644727
Fatty-acid amide hydrolase 1 IC50 = 1.0 nM 9.0 Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand 15713400
Fatty-acid amide hydrolase 1 Ki = 1.2 nM 8.92 Inhibition of human recombinant FAAH expressed in african green monkey COS7 cell... 18630870
Liver carboxylesterase 1 IC50 = 140.0 nM 6.85 Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand 15713400
Liver carboxylesterase 1 IC50 = 140.0 nM 6.85 Inhibition of TGH 18630870
Fatty-acid amide hydrolase 1 Ki = 290.0 nM 6.54 Inhibitor affinity towards enzymes of class serine hydrolase was determined usin... 15713400
Unchecked IC50 = 90000.0 nM 4.05 Concentration of 50% inhibition of KIAA1363 was determined using FP-Rh as radiol... 15713400
Neutral cholesterol ester hydrolase 1 IC50 = 90000.0 nM 4.05 Inhibition of KIAA1363 hydrolase 18630870

Literature References

PubMed DOI Target Context # Activities
15713400 10.1016/j.bmcl.2004.12.085 Fatty-acid amide hydrolase 1 3
18630870 10.1021/jm800136b Fatty-acid amide hydrolase 1 3
18630870 10.1021/jm800136b Unchecked 2
18644727 10.1016/j.bmcl.2008.06.086 Fatty-acid amide hydrolase 1 2
15713400 10.1016/j.bmcl.2004.12.085 Unchecked 1
15713400 10.1016/j.bmcl.2004.12.085 Liver carboxylesterase 1 1
18053726 10.1016/j.bmc.2007.11.015 Fatty-acid amide hydrolase 1 1
18630870 10.1021/jm800136b Neutral cholesterol ester hydrolase 1 1
18630870 10.1021/jm800136b Liver carboxylesterase 1 1
26584396 10.1021/acs.jmedchem.5b01627 Diacylglycerol lipase-alpha 1

Data from ChEMBL 36 via Core Engine