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Compound Detail

CHEMBL3402827

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O=C(N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)n1cncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402827
Phase Preclinical
Structure Type MOL
InChI Key CBZRKCOWJVRBOY-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
4.33
ALogP
4
HBA
0
HBD
51.0
PSA (Ų)
0.46
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 C23H20N4O
MW 368.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.35

Activity Summary

IC50 6 meas. best 7.33
Kd 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 IC50 7.33 7.33 46.8 2
Histamine H1 receptor
CHEMBL3943
 Kd 6.5 6.5 316.2 1
Monoacylglycerol lipase ABHD6
CHEMBL2189127
 IC50 6.12 6.12 750.0 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.16 5.16 6910.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 46.77 nM 7.33 Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate asse... 25752982
Monoglyceride lipase IC50 = 47.0 nM 7.33 Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate asse... 25752982
Histamine H1 receptor Kd = 316.23 nM 6.5 Antagonist activity at histamine H1 receptor in guinea pig jejunum assessed as r... 25752982
Monoacylglycerol lipase ABHD6 IC50 = 758.58 nM 6.12 Inhibition of human ABHD6 containing pCMV6-AC-hABHD6 transfected into HEK293 cel... 25752982
Monoacylglycerol lipase ABHD6 IC50 = 750.0 nM 6.12 Inhibition of human ABHD6 containing pCMV6-AC-hABHD6 transfected into HEK293 cel... 25752982
Fatty-acid amide hydrolase 1 IC50 = 6918.31 nM 5.16 Inhibition of human FAAH using [ethanolamine 1-3H] substrate assessed as radioac... 25752982
Fatty-acid amide hydrolase 1 IC50 = 6910.0 nM 5.16 Inhibition of human FAAH using [ethanolamine 1-3H] substrate assessed as radioac... 25752982

Literature References

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

Data from ChEMBL 36 via Core Engine