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Compound Detail

CHEMBL2144065

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O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2144065
Phase Preclinical
Structure Type MOL
InChI Key JKJMWHULJIOKPJ-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.68
ALogP
4
HBA
0
HBD
51.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C27H26N4O
MW 422.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.79

Activity Summary

IC50 11 meas. best 8.2
Ki 1 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Diacylglycerol lipase-alpha
CHEMBL5180
 Ki 9.46 9.46 0.3 1
Diacylglycerol lipase-alpha
CHEMBL5545
 IC50 8.2 6.59 6.3 6
Monoacylglycerol lipase ABHD6
CHEMBL2189127
 IC50 7.4 7.4 39.8 1
Diacylglycerol lipase-beta
CHEMBL5656
 IC50 7.4 7.25 39.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Diacylglycerol lipase-alpha Ki = 0.35 nM 9.46 Inhibition of mouse DAGL-alpha expressed in HEK293T cell membranes assessed as i... 31437392
Diacylglycerol lipase-alpha IC50 = 6.31 nM 8.2 Inhibition of full length recombinant human DAGLalpha expressed in HEK293T cell ... 27992221
Diacylglycerol lipase-alpha IC50 = 25.12 nM 7.6 Inhibition of human GST-tagged DAGLalpha expressed in HEK293F cell membranes usi... 27394666
Monoacylglycerol lipase ABHD6 IC50 = 39.81 nM 7.4 Inhibition of human ABHD6 using 2-AG as natural substrate by fluorescence based ... 27992221
Diacylglycerol lipase-beta IC50 = 39.81 nM 7.4 Inhibition of HT-01 probe binding to recombinant mouse DAGLbeta expressed in HEK... 27992221
Diacylglycerol lipase-beta IC50 = 39.81 nM 7.4 Inhibition mouse DAGLbeta expressed in HEK293T cell membrane fractions using DAG... 27394666
Diacylglycerol lipase-beta IC50 = 79.43 nM 7.1 Inhibition of recombinant mouse DAGLbeta expressed in HEK293T cell membranes usi... 27992221
Diacylglycerol lipase-beta IC50 = 79.43 nM 7.1 Inhibition of V-tagged mouse DAGLbeta expressed in HEK2934T cell membrane fracti... 27394666
Diacylglycerol lipase-alpha IC50 = 125.89 nM 6.9 Inhibition of recombinant human DAGLalpha expressed in HEK293T cell membranes ov... 27992221
Diacylglycerol lipase-alpha IC50 = 2300.0 nM 5.64 Inhibition of HT-01 probe binding to recombinant human DAGLalpha expressed in HE... 27992221
Diacylglycerol lipase-alpha IC50 = 2511.89 nM 5.6 Inhibition of HT-01 probe binding to recombinant human DAGLalpha expressed in HE... 27992221
Diacylglycerol lipase-alpha IC50 = 2511.89 nM 5.6 Inhibition human DAGLalpha expressed in HEK293T cell membrane fractions using DA... 27394666

Literature References

PubMed DOI Target Context # Activities
27992221 10.1021/acs.jmedchem.6b01482 Diacylglycerol lipase-alpha 5
27992221 10.1021/acs.jmedchem.6b01482 Diacylglycerol lipase-beta 3
31437392 10.1021/acs.jmedchem.9b00686 Diacylglycerol lipase-alpha 3
27394666 10.1016/j.bmcl.2016.06.076 Diacylglycerol lipase-alpha 2
27394666 10.1016/j.bmcl.2016.06.076 Diacylglycerol lipase-beta 2
27992221 10.1021/acs.jmedchem.6b01482 Monoacylglycerol lipase ABHD6 1
27992221 10.1021/acs.jmedchem.6b01482 Unchecked 1

Data from ChEMBL 36 via Core Engine