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Compound Detail

CHEMBL35925

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CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ncccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35925
Phase Preclinical
Structure Type MOL
InChI Key YMLAXVVBJJHSKD-KTKRTIGZSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

384.6
MW (Da)
7.44
ALogP
4
HBA
0
HBD
56.0
PSA (Ų)
0.17
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H36N2O2
MW 384.56
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.08

Activity Summary

Ki 9 meas. best 8.64
IC50 7 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 8.64 8.39 2.3 3
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 8.64 8.44 2.3 5
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 8.64 8.64 2.3 1
Diacylglycerol lipase-alpha
CHEMBL5545
 IC50 7.58 7.58 26.3 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 7.4 7.4 40.0 2
Liver carboxylesterase 1
CHEMBL2265
 IC50 6.0 6.0 1000.0 2
Unchecked
CHEMBL612545
 IC50 4.22 4.22 60000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 2.3 nM 8.64 Inhibitory activity against fatty acid amide hydrolase (FAAH) 11412972
Fatty-acid amide hydrolase 1 Ki = 2.3 nM 8.64 Inhibitor affinity towards enzymes of class serine hydrolase was determined usin... 15713400
Fatty-acid amide hydrolase 1 Ki = 2.3 nM 8.64 Binding affinity for fatty acid amide hydrolase 16078824
Fatty-acid amide hydrolase 1 Ki = 2.3 nM 8.64 Inhibition of rat FAAH 18053726
Fatty-acid amide hydrolase 1 Ki = 2.3 nM 8.64 Inhibition of FAAH 21764305
Fatty-acid amide hydrolase 1 Ki = 2.3 nM 8.64 Inhibition of rat FAAH assessed as conversion [14]C-oleamide to oleic acid 21764305
Fatty-acid amide hydrolase 1 Ki = 2.3 nM 8.64 Inhibition of rat FAAH assessed as reduction in [14C]oleamide conversion to olei... 27766867
Fatty-acid amide hydrolase 1 Ki = 13.0 nM 7.89 Inhibition of human recombinant FAAH 18053726
Fatty-acid amide hydrolase 1 Ki = 23.0 nM 7.64 Inhibitory constant determined against recombinant Fatty-acid amide hydrolase fr... 15771430
Diacylglycerol lipase-alpha IC50 = 26.3 nM 7.58 Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes us... 26584396
Fatty-acid amide hydrolase 1 IC50 = 40.0 nM 7.4 Inhibitory concentration against Fatty-acid amide hydrolase 15771430
Fatty-acid amide hydrolase 1 IC50 = 40.0 nM 7.4 Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand 15713400
Liver carboxylesterase 1 IC50 = 1000.0 nM 6.0 Inhibitory concentration against Triacylglycerol hydrolase 15771430
Liver carboxylesterase 1 IC50 = 1000.0 nM 6.0 Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand 15713400
Unchecked IC50 = 60000.0 nM 4.22 Inhibitory concentration against KIAA1363 hydrolase 15771430
Unchecked IC50 = 60000.0 nM 4.22 Concentration of 50% inhibition of KIAA1363 was determined using FP-Rh as radiol... 15713400

Literature References

PubMed DOI Target Context # Activities
15771430 10.1021/jm049614v Fatty-acid amide hydrolase 1 2
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
21764305 10.1016/j.bmcl.2011.06.096 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
16078824 10.1021/jm058183t Fatty-acid amide hydrolase 1 1
18053726 10.1016/j.bmc.2007.11.015 Unchecked 1
26584396 10.1021/acs.jmedchem.5b01627 Diacylglycerol lipase-alpha 1
27766867 10.1021/acs.jmedchem.6b00538 Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine