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Compound Detail

CHEMBL3895863

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C#CCO[C@@H]1CC[C@H](Cc2ccccc2)N(C(=O)n2ncc(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3895863
Phase Preclinical
Structure Type MOL
InChI Key GVLOFRPVRYAFKI-VSGBNLITSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

542.6
MW (Da)
4.53
ALogP
6
HBA
1
HBD
80.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H28F2N4O3
MW 542.59
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.69

Activity Summary

IC50 8 meas. best 9.2
Ki 1 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Diacylglycerol lipase-alpha
CHEMBL5180
 Ki 9.57 9.57 0.3 1
Diacylglycerol lipase-alpha
CHEMBL5180
 IC50 9.2 9.2 0.6 1
Diacylglycerol lipase-alpha
CHEMBL5545
 IC50 8.9 8.9 1.3 2
Monoacylglycerol lipase ABHD6
CHEMBL2189127
 IC50 8.6 8.575 2.5 2
Diacylglycerol lipase-beta
CHEMBL5656
 IC50 8.3 8.3 5.0 1
Monoacylglycerol lipase ABHD6
CHEMBL5010
 IC50 7.1 7.0 79.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Diacylglycerol lipase-alpha Ki = 0.27 nM 9.57 Inhibition of mouse DAGL-alpha expressed in HEK293T cell membranes assessed as i... 31437392
Diacylglycerol lipase-alpha IC50 = 0.631 nM 9.2 Inhibition of MB064 probe binding to DAGLalpha in mouse brain membrane proteome ... 27992221
Diacylglycerol lipase-alpha IC50 = 1.259 nM 8.9 Inhibition of full length recombinant human DAGLalpha expressed in HEK293T cell ... 27992221
Diacylglycerol lipase-alpha IC50 = 1.259 nM 8.9 Inhibition human DAGLalpha expressed in HEK293T cell membrane fractions using DA... 27394666
Monoacylglycerol lipase ABHD6 IC50 = 2.512 nM 8.6 Inhibition of human ABHD6 using 2-AG as natural substrate by fluorescence based ... 27992221
Monoacylglycerol lipase ABHD6 IC50 = 2.8 nM 8.55 Inhibition of human recombinant ABHD6 32371333
Diacylglycerol lipase-beta IC50 = 5.012 nM 8.3 Inhibition mouse DAGLbeta expressed in HEK293T cell membrane fractions using DAG... 27394666
Monoacylglycerol lipase ABHD6 IC50 = 79.43 nM 7.1 Inhibition of MB064 probe binding to ABHD6 in mouse brain membrane proteome prei... 27992221
Monoacylglycerol lipase ABHD6 IC50 = 126.0 nM 6.9 Inhibition of ABHD6 in mouse brain membrane using HT-01 probe as substrate incub... 32371333

Literature References

PubMed DOI Target Context # Activities
27992221 10.1021/acs.jmedchem.6b01482 Mus musculus 6
27992221 10.1021/acs.jmedchem.6b01482 Diacylglycerol lipase-alpha 3
31437392 10.1021/acs.jmedchem.9b00686 Diacylglycerol lipase-alpha 3
27992221 10.1021/acs.jmedchem.6b01482 Monoacylglycerol lipase ABHD6 2
32371333 10.1016/j.ejmech.2020.112353 Monoacylglycerol lipase ABHD6 2
27992221 10.1021/acs.jmedchem.6b01482 Unchecked 1
27394666 10.1016/j.bmcl.2016.06.076 Diacylglycerol lipase-beta 1
27394666 10.1016/j.bmcl.2016.06.076 Diacylglycerol lipase-alpha 1

Data from ChEMBL 36 via Core Engine