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Compound Detail

CHEMBL426230

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CCCCCCCC/C=C\CCCCCCCC(=O)c1ncc(-c2ccccn2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426230
Phase Preclinical
Structure Type MOL
InChI Key MTEOAQVTLKPFRA-KTKRTIGZSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

410.6
MW (Da)
7.96
ALogP
4
HBA
0
HBD
56.0
PSA (Ų)
0.15
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H38N2O2
MW 410.60
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.08

Activity Summary

Ki 8 meas. best 8.52
IC50 3 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 8.52 8.1733 3.0 3
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 7.75 7.75 18.0 4
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 7.75 7.75 18.0 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 6.82 6.76 150.0 2
Liver carboxylesterase 1
CHEMBL2265
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 3.0 nM 8.52 Inhibition of FAAH 19924997
Fatty-acid amide hydrolase 1 Ki = 10.0 nM 8.0 Inhibitory constant determined against recombinant Fatty-acid amide hydrolase fr... 15771430
Fatty-acid amide hydrolase 1 Ki = 10.0 nM 8.0 Inhibition of human recombinant FAAH 18053726
Fatty-acid amide hydrolase 1 Ki = 18.0 nM 7.75 Inhibitory constant determined against recombinant Fatty-acid amide hydrolase fr... 15771430
Fatty-acid amide hydrolase 1 Ki = 18.0 nM 7.75 Inhibitor affinity towards enzymes of class serine hydrolase was determined usin... 15713400
Fatty-acid amide hydrolase 1 Ki = 18.0 nM 7.75 Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expresse... 15582420
Fatty-acid amide hydrolase 1 Ki = 18.0 nM 7.75 Inhibition of rat FAAH 18053726
Fatty-acid amide hydrolase 1 Ki = 18.0 nM 7.75 Inhibition of rat FAAH expressed in Escherichia coli 18630870
Fatty-acid amide hydrolase 1 IC50 = 150.0 nM 6.82 Inhibitory concentration against Fatty-acid amide hydrolase 15771430
Fatty-acid amide hydrolase 1 IC50 = 200.0 nM 6.7 Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand 15713400
Liver carboxylesterase 1 IC50 = 50000.0 nM 4.3 Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand 15713400

Literature References

PubMed DOI Target Context # Activities
15771430 10.1021/jm049614v Fatty-acid amide hydrolase 1 3
15713400 10.1016/j.bmcl.2004.12.085 Fatty-acid amide hydrolase 1 2
18053726 10.1016/j.bmc.2007.11.015 Fatty-acid amide hydrolase 1 2
15771430 10.1021/jm049614v Unchecked 1
15771430 10.1021/jm049614v Liver carboxylesterase 1 1
15713400 10.1016/j.bmcl.2004.12.085 Unchecked 1
15713400 10.1016/j.bmcl.2004.12.085 Liver carboxylesterase 1 1
15582420 10.1016/j.bmcl.2004.10.025 Fatty-acid amide hydrolase 1 1
18630870 10.1021/jm800136b Fatty-acid amide hydrolase 1 1
19924997 10.1021/jm9012196 Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine