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Compound Detail

CHEMBL77767

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O=C(Nc1cccc(-c2ccccc2)c1)OC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77767
Phase Preclinical
Structure Type MOL
InChI Key HHVUFQYJOSFTEH-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

295.4
MW (Da)
5.23
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.84
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO2
MW 295.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.68

Activity Summary

IC50 10 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.25 5.245 5650.0 2
Monoglyceride lipase
CHEMBL4191
 IC50 5.04 4.8975 9100.0 4
Monoglyceride lipase
CHEMBL5774
 IC50 4.7 4.7 19790.0 1
Monoglyceride lipase
CHEMBL3321
 IC50 4.55 4.55 28000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 IC50 = 5650.0 nM 5.25 Inhibition of human FAAH 19583260
Fatty-acid amide hydrolase 1 IC50 = 5754.4 nM 5.24 Inhibition of human recombinant FAAH-maltose binding protein 19883085
Monoglyceride lipase IC50 = 9100.0 nM 5.04 Inhibition of recombinant human MAGL using 7-HRA as substrate preincubated for 6... 29678535
Monoglyceride lipase IC50 = 10000.0 nM 5.0 Inhibition of human MGL 19583260
Monoglyceride lipase IC50 = 10000.0 nM 5.0 Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid ... 19883085
Monoglyceride lipase IC50 = 19790.0 nM 4.7 Inhibition of MAGL in mouse B16-F10 cells using 7-HRA as substrate preincubated ... 29678535
Monoglyceride lipase IC50 = 28000.0 nM 4.55 Inhibition of MAGL from Wistar rat brain using 2-monooleoyl[1,2,3-H]glycerol as ... 29309142
Monoglyceride lipase IC50 = 28000.0 nM 4.55 Inhibition of Wistar rat MAGL using 2-monooleoyl[1,2,3-3H]glycerol as substrate 27766867
Monoglyceride lipase IC50 = 28000.0 nM 4.55 Inhibition of MAGL (unknown origin) 27267002

Literature References

PubMed DOI Target Context # Activities
29678535 10.1016/j.bmc.2018.04.024 B16-F10 5
21982493 10.1016/j.bmcl.2011.09.038 Monoglyceride lipase 4
29678535 10.1016/j.bmc.2018.04.024 Monoglyceride lipase 3
12773040 10.1021/jm021119g Fatty-acid amide hydrolase 1 1
19583260 10.1021/jm900461w Monoglyceride lipase 1
19583260 10.1021/jm900461w Fatty-acid amide hydrolase 1 1
19583260 10.1021/jm900461w Unchecked 1
19883085 10.1021/jm901323s Fatty-acid amide hydrolase 1 1
19883085 10.1021/jm901323s Monoglyceride lipase 1
19883085 10.1021/jm901323s Unchecked 1
19029917 10.1038/nchembio.129 Monoglyceride lipase 1
29309142 10.1021/acs.jmedchem.7b01845 Monoglyceride lipase 1
27766867 10.1021/acs.jmedchem.6b00538 Monoglyceride lipase 1
27267002 10.1016/j.ejmech.2016.05.038 Monoglyceride lipase 1

Data from ChEMBL 36 via Core Engine