Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3319620

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccccc4)cc3)ccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3319620
Phase Preclinical
Structure Type MOL
InChI Key FOEGBOXMDBPYEV-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
4.86
ALogP
5
HBA
1
HBD
93.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27NO6S
MW 481.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.66

Activity Summary

IC50 5 meas. best 7.75
Ki 4 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Diacylglycerol lipase-alpha
CHEMBL5545
 IC50 7.75 7.1667 18.0 3
Diacylglycerol lipase-alpha
CHEMBL5180
 IC50 6.91 6.905 124.0 2
Diacylglycerol lipase-alpha
CHEMBL5545
 Ki 6.16 6.16 700.0 1
Monoacylglycerol lipase ABHD6
CHEMBL2189127
 Ki 6.1 6.1 800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Diacylglycerol lipase-alpha IC50 = 18.0 nM 7.75 Inhibition of human DAGLalpha expressed in HEK293T cell membranes 24988361
Diacylglycerol lipase-alpha IC50 = 18.0 nM 7.75 Inhibition of DAGLalpha (unknown origin) 26917221
Diacylglycerol lipase-alpha IC50 = 124.0 nM 6.91 Inhibition of MB064 labeling of DAGLalpha in mouse brain homogenates by activity... 24988361
Diacylglycerol lipase-alpha IC50 = 125.89 nM 6.9 Inhibition of DAGLalpha in mouse brain proteome pre-incubated for 30 mins follow... 27394666
Diacylglycerol lipase-alpha Ki = 700.0 nM 6.16 Inhibition of human DAGLalpha expressed in HEK293T cell membranes assessed as re... 24988361
Monoacylglycerol lipase ABHD6 Ki = 800.0 nM 6.1 Inhibition of human ABHD6 expressed in HEK293T cell membranes assessed as reduct... 24988361
Monoacylglycerol lipase ABHD6 Ki = 800.0 nM 6.1 Inhibition of ABHD6 (unknown origin) 26917221
Monoacylglycerol lipase ABHD6 Ki = 800.0 nM 6.1 Inhibition of human ABHD6 expressed in HEK293T cells assessed as inhibition cons... 32371333
Diacylglycerol lipase-alpha IC50 = 1000.0 nM 6.0 Inhibition of human GST-tagged DAGLalpha expressed in HEK293F cell membranes usi... 27394666

Literature References

PubMed DOI Target Context # Activities
24988361 10.1021/jm500681z Diacylglycerol lipase-alpha 5
24988361 10.1021/jm500681z Monoacylglycerol lipase ABHD6 3
27394666 10.1016/j.bmcl.2016.06.076 Diacylglycerol lipase-alpha 2
24988361 10.1021/jm500681z Unchecked 1
26917221 10.1016/j.bmc.2016.02.006 Diacylglycerol lipase-alpha 1
26917221 10.1016/j.bmc.2016.02.006 Monoacylglycerol lipase ABHD6 1
32371333 10.1016/j.ejmech.2020.112353 Monoacylglycerol lipase ABHD6 1

Data from ChEMBL 36 via Core Engine