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Compound Detail

CHEMBL39412

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CCCCCCCC/C=C\CCCCCCCC(=O)c1ncco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39412
Phase Preclinical
Structure Type MOL
InChI Key WWYUNXGFLPTVRR-KTKRTIGZSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

333.5
MW (Da)
6.89
ALogP
3
HBA
0
HBD
43.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H35NO2
MW 333.52
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.47

Activity Summary

Ki 9 meas. best 7.77
IC50 4 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 7.77 7.1283 17.0 6
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 7.35 7.175 45.0 2
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 7.0 7.0 100.0 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.7 5.7 2000.0 2
Liver carboxylesterase 1
CHEMBL2265
 IC50 5.05 5.05 9000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 17.0 nM 7.77 Inhibition of rat FAAH 18053726
Fatty-acid amide hydrolase 1 Ki = 45.0 nM 7.35 Inhibitory constant determined against recombinant Fatty-acid amide hydrolase fr... 15771430
Fatty-acid amide hydrolase 1 Ki = 100.0 nM 7.0 Inhibitory activity against fatty acid amide hydrolase (FAAH) 11412972
Fatty-acid amide hydrolase 1 Ki = 100.0 nM 7.0 Inhibitory constant determined against recombinant Fatty-acid amide hydrolase fr... 15771430
Fatty-acid amide hydrolase 1 Ki = 100.0 nM 7.0 Inhibitor affinity towards enzymes of class serine hydrolase was determined usin... 15713400
Fatty-acid amide hydrolase 1 Ki = 100.0 nM 7.0 Inhibition of FAAH 18247553
Fatty-acid amide hydrolase 1 Ki = 100.0 nM 7.0 Inhibition of rat FAAH expressed in Escherichia coli 18630870
Fatty-acid amide hydrolase 1 Ki = 100.0 nM 7.0 Inhibition of rat FAAH assessed as conversion [14]C-oleamide to oleic acid 21764305
Fatty-acid amide hydrolase 1 Ki = 100.0 nM 7.0 Competitive inhibition of rat FAAH by Lineweaver-Burk plot analysis 24690529
Fatty-acid amide hydrolase 1 IC50 = 2000.0 nM 5.7 Inhibitory concentration against Fatty-acid amide hydrolase 15771430
Fatty-acid amide hydrolase 1 IC50 = 2000.0 nM 5.7 Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand 15713400
Liver carboxylesterase 1 IC50 = 9000.0 nM 5.05 Inhibitory concentration against Triacylglycerol hydrolase 15771430
Liver carboxylesterase 1 IC50 = 9000.0 nM 5.05 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
11412972 10.1016/s0960-894x(01)00211-6 Fatty-acid amide hydrolase 1 1
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
18053726 10.1016/j.bmc.2007.11.015 Fatty-acid amide hydrolase 1 1
18247553 10.1021/jm701210y Fatty-acid amide hydrolase 1 1
18630870 10.1021/jm800136b Fatty-acid amide hydrolase 1 1
21764305 10.1016/j.bmcl.2011.06.096 Fatty-acid amide hydrolase 1 1
24690529 10.1016/j.bmc.2014.03.013 Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine