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Compound Detail

CHEMBL3401455

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O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1cncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3401455
Phase Preclinical
Structure Type MOL
InChI Key GAVZCGTYRWKKDV-UHFFFAOYSA-N
4
Targets
17
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

405.9
MW (Da)
3.99
ALogP
5
HBA
0
HBD
63.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClN5O
MW 405.89
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.83

Activity Summary

IC50 16 meas. best 7.34
Kd 1 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 IC50 7.34 6.9738 45.7 8
Histamine H1 receptor
CHEMBL3943
 Kd 6.81 6.81 154.9 1
Monoacylglycerol lipase ABHD6
CHEMBL2189127
 IC50 5.75 5.75 1778.3 4
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.14 5.14 7240.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 46.0 nM 7.34 Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate asse... 25752982
Monoglyceride lipase IC50 = 46.0 nM 7.34 Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins bef... 26344596
Monoglyceride lipase IC50 = 45.71 nM 7.34 Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins bef... 26344596
Monoglyceride lipase IC50 = 45.71 nM 7.34 Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate asse... 25752982
Histamine H1 receptor Kd = 154.88 nM 6.81 Antagonist activity at histamine H1 receptor in guinea pig jejunum assessed as r... 25752982
Monoglyceride lipase IC50 = 208.93 nM 6.68 Reversible inhibition of human recombinant MAGL using 2-arachidonoylglycerol sub... 25752982
Monoglyceride lipase IC50 = 223.87 nM 6.65 Reversible inhibition of human recombinant MAGL using 2-arachidonoylglycerol sub... 25752982
Monoglyceride lipase IC50 = 257.04 nM 6.59 Reversible inhibition of human recombinant MAGL using 2-arachidonoylglycerol sub... 25752982
Monoglyceride lipase IC50 = 309.03 nM 6.51 Reversible inhibition of human recombinant MAGL using 2-arachidonoylglycerol sub... 25752982
Monoacylglycerol lipase ABHD6 IC50 = 1778.28 nM 5.75 Inhibition of human ABHD6 containing pCMV6-AC-hABHD6 transfected into HEK293 cel... 25752982
Monoacylglycerol lipase ABHD6 IC50 = 1780.0 nM 5.75 Inhibition of human ABHD6 containing pCMV6-AC-hABHD6 transfected into HEK293 cel... 25752982
Monoacylglycerol lipase ABHD6 IC50 = 1778.28 nM 5.75 Inhibition of human ABHD6 expressed in HEK293 cells assessed as reduction in gly... 26344596
Monoacylglycerol lipase ABHD6 IC50 = 1780.0 nM 5.75 Inhibition of human ABHD6 expressed in HEK293 cells assessed as reduction in gly... 26344596
Fatty-acid amide hydrolase 1 IC50 = 7244.36 nM 5.14 Inhibition of human FAAH using [ethanolamine 1-3H] substrate assessed as radioac... 25752982
Fatty-acid amide hydrolase 1 IC50 = 7240.0 nM 5.14 Inhibition of human FAAH using [ethanolamine 1-3H] substrate assessed as radioac... 25752982
Fatty-acid amide hydrolase 1 IC50 = 7240.0 nM 5.14 Inhibition of human FAAH expressed in COS7 cell membranes pre-incubated for 10 m... 26344596
Fatty-acid amide hydrolase 1 IC50 = 7244.36 nM 5.14 Inhibition of human FAAH expressed in COS7 cell membranes pre-incubated for 10 m... 26344596

Literature References

PubMed DOI Target Context # Activities
25752982 10.1016/j.bmcl.2015.02.037 Monoglyceride lipase 6
25752982 10.1016/j.bmcl.2015.02.037 Fatty-acid amide hydrolase 1 2
25752982 10.1016/j.bmcl.2015.02.037 Monoacylglycerol lipase ABHD6 2
25752982 10.1016/j.bmcl.2015.02.037 Unchecked 2
25752982 10.1016/j.bmcl.2015.02.037 Cannabinoid receptor 1 2
26344596 10.1016/j.bmc.2015.08.030 Monoglyceride lipase 2
26344596 10.1016/j.bmc.2015.08.030 Fatty-acid amide hydrolase 1 2
26344596 10.1016/j.bmc.2015.08.030 Monoacylglycerol lipase ABHD6 2
25752982 10.1016/j.bmcl.2015.02.037 Lysophosphatidylserine lipase ABHD12 1
25752982 10.1016/j.bmcl.2015.02.037 Cannabinoid receptor 2 1
25752982 10.1016/j.bmcl.2015.02.037 Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine