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Compound Detail

CHEMBL182199

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O=C(CCCCCCCCc1ccccc1)c1nc2ncccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182199
Phase Preclinical
Structure Type MOL
InChI Key NJTITWJIQQDCQO-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
5.38
ALogP
4
HBA
0
HBD
56.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O2
MW 336.44
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.38

Activity Summary

IC50 4 meas. best 10.0
Ki 4 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 10.0 10.0 0.1 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 9.28 9.28 0.5 2
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 9.28 9.28 0.5 1
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 9.28 9.28 0.5 1
Diacylglycerol lipase-alpha
CHEMBL5545
 IC50 8.44 8.44 3.6 1
Liver carboxylesterase 1
CHEMBL2265
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 IC50 = 0.1 nM 10.0 Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand 15713400
Fatty-acid amide hydrolase 1 Ki = 0.52 nM 9.28 Inhibitor affinity towards enzymes of class serine hydrolase was determined usin... 15713400
Fatty-acid amide hydrolase 1 Ki = 0.52 nM 9.28 Inhibition of FAAH 18983142
Fatty-acid amide hydrolase 1 Ki = 0.52 nM 9.28 Inhibition of FAAH 21764305
Fatty-acid amide hydrolase 1 Ki = 0.52 nM 9.28 Inhibition of rat FAAH assessed as reduction in [14C]oleamide conversion to olei... 27766867
Diacylglycerol lipase-alpha IC50 = 3.631 nM 8.44 Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes us... 26584396
Liver carboxylesterase 1 IC50 = 5.0 nM 8.3 Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand 15713400
Unchecked IC50 = 10000.0 nM 5.0 Concentration of 50% inhibition of KIAA1363 was determined using FP-Rh as radiol... 15713400

Literature References

PubMed DOI Target Context # Activities
15713400 10.1016/j.bmcl.2004.12.085 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
18983142 10.1021/jm800311k Fatty-acid amide hydrolase 1 1
21764305 10.1016/j.bmcl.2011.06.096 Fatty-acid amide hydrolase 1 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