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Compound Detail

CHEMBL366907

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O=C(CCCCCc1ccccc1)c1nc2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366907
Phase Preclinical
Structure Type MOL
InChI Key PCLBCMUYLOBYMW-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
4.81
ALogP
3
HBA
0
HBD
43.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19NO2
MW 293.37
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.40

Activity Summary

IC50 5 meas. best 7.7
Ki 3 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 IC50 7.7 7.7 20.0 2
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 6.66 6.66 220.0 2
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 6.66 6.66 220.0 1
Diacylglycerol lipase-alpha
CHEMBL5545
 IC50 5.44 5.44 3630.8 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 IC50 = 20.0 nM 7.7 Inhibitory concentration against Triacylglycerol hydrolase 15771430
Liver carboxylesterase 1 IC50 = 20.0 nM 7.7 Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand 15713400
Fatty-acid amide hydrolase 1 Ki = 220.0 nM 6.66 Inhibitory constant determined against recombinant Fatty-acid amide hydrolase fr... 15771430
Fatty-acid amide hydrolase 1 Ki = 220.0 nM 6.66 Inhibitor affinity towards enzymes of class serine hydrolase was determined usin... 15713400
Fatty-acid amide hydrolase 1 Ki = 220.0 nM 6.66 Binding affinity against purified rat Fatty-acid amide hydrolase (FAAH) expresse... 15582420
Diacylglycerol lipase-alpha IC50 = 3630.78 nM 5.44 Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes us... 26584396
Fatty-acid amide hydrolase 1 IC50 = 10000.0 nM 5.0 Inhibitory concentration against Fatty-acid amide hydrolase 15771430
Fatty-acid amide hydrolase 1 IC50 = 10000.0 nM 5.0 Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand 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
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
26584396 10.1021/acs.jmedchem.5b01627 Diacylglycerol lipase-alpha 1

Data from ChEMBL 36 via Core Engine