Compound Detail

CHEMBL3765022

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O=C(O)CN(C1(c2ccc(-c3ccccc3OC(F)(F)F)cc2)CCC1)S(=O)(=O)c1ccc(OC(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3765022
Phase	Preclinical
Structure Type	MOL
InChI Key	YZMDTMVHQAUYGH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

571.5

MW (Da)

6.01

ALogP

HBA

HBD

93.1

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Diacylglycerol lipase-alpha CHEMBL5545	IC50	8.1	7.595	8.0	2
Diacylglycerol lipase-beta CHEMBL5521	IC50	6.95	6.95	112.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	5.4	5.4	4000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.22	5.22	6000.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.89	4.89	13000.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.82	4.82	15000.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.57	4.57	27000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Diacylglycerol lipase-alpha	IC50	=	8.0	nM	8.1	Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK2...	26917221
Diacylglycerol lipase-alpha	IC50	=	82.0	nM	7.09	Inhibition of full length human C-terminal HA-tagged DAGLalpha expressed in HEK2...	26917221
Diacylglycerol lipase-beta	IC50	=	112.0	nM	6.95	Inhibition of DAGLbeta (unknown origin)	26917221
Cytochrome P450 2D6	IC50	=	4000.0	nM	5.4	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	26917221
Cytochrome P450 3A4	IC50	=	6000.0	nM	5.22	Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu...	26917221
Cytochrome P450 2C19	IC50	=	13000.0	nM	4.89	Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substra...	26917221
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	15000.0	nM	4.82	Inhibition of human ERG expressed in HEK293 cells by thallium flux assay	26917221
Cytochrome P450 2C9	IC50	=	27000.0	nM	4.57	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate inc...	26917221

PubMed	DOI	Target Context	# Activities
26917221	10.1016/j.bmc.2016.02.006	Diacylglycerol lipase-alpha	3
26917221	10.1016/j.bmc.2016.02.006	ADMET	2
26917221	10.1016/j.bmc.2016.02.006	Liver microsome	2
26917221	10.1016/j.bmc.2016.02.006	Monoglyceride lipase	1
26917221	10.1016/j.bmc.2016.02.006	Diacylglycerol lipase-beta	1
26917221	10.1016/j.bmc.2016.02.006	Unchecked	1
26917221	10.1016/j.bmc.2016.02.006	Pancreatic triacylglycerol lipase	1
26917221	10.1016/j.bmc.2016.02.006	Voltage-gated inwardly rectifying potassium channel KCNH2	1
26917221	10.1016/j.bmc.2016.02.006	Cytochrome P450 2C19	1
26917221	10.1016/j.bmc.2016.02.006	Cytochrome P450 2C9	1
26917221	10.1016/j.bmc.2016.02.006	Cytochrome P450 2D6	1
26917221	10.1016/j.bmc.2016.02.006	Cytochrome P450 3A4	1
26917221	10.1016/j.bmc.2016.02.006	Nuclear receptor subfamily 1 group I member 2	1

Data from ChEMBL 36 via Core Engine