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Compound Detail

CHEMBL3613003

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COc1nn(Cc2cccc(N)c2)c(=O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613003
Phase Preclinical
Structure Type MOL
InChI Key QGFPZGVBASJTKW-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

221.2
MW (Da)
0.48
ALogP
6
HBA
1
HBD
83.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H11N3O3
MW 221.22
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.50

Activity Summary

IC50 6 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoacylglycerol lipase ABHD6
CHEMBL2189127
 IC50 6.67 5.8433 216.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoacylglycerol lipase ABHD6 IC50 = 216.0 nM 6.67 Inhibition of human ABHD6 expressed in HEK293 cells assessed as reduction in gly... 26344596
Monoacylglycerol lipase ABHD6 IC50 = 218.78 nM 6.66 Inhibition of human ABHD6 expressed in HEK293 cells assessed as reduction in gly... 26344596
Monoacylglycerol lipase ABHD6 IC50 = 3311.31 nM 5.48 Inhibition of human ABHD6 expressed in HEK293 cells at 1 uM pre-incubated for 10... 26344596
Monoacylglycerol lipase ABHD6 IC50 = 3630.78 nM 5.44 Inhibition of human ABHD6 expressed in HEK293 cells at 1 uM pre-incubated for 10... 26344596
Monoacylglycerol lipase ABHD6 IC50 = 3801.89 nM 5.42 Inhibition of human ABHD6 expressed in HEK293 cells at 1 uM pre-incubated for 10... 26344596
Monoacylglycerol lipase ABHD6 IC50 = 4073.8 nM 5.39 Inhibition of human ABHD6 expressed in HEK293 cells at 1 uM pre-incubated for 10... 26344596

Literature References

PubMed DOI Target Context # Activities
26344596 10.1016/j.bmc.2015.08.030 Monoacylglycerol lipase ABHD6 8
26344596 10.1016/j.bmc.2015.08.030 Monoglyceride lipase 4
26344596 10.1016/j.bmc.2015.08.030 Fatty-acid amide hydrolase 1 4
26344596 10.1016/j.bmc.2015.08.030 Lysophosphatidylserine lipase ABHD12 3
26344596 10.1016/j.bmc.2015.08.030 Unchecked 2
26344596 10.1016/j.bmc.2015.08.030 Cannabinoid receptor 1 2
26344596 10.1016/j.bmc.2015.08.030 Cannabinoid receptor 2 1

Data from ChEMBL 36 via Core Engine