Compound Detail

CHEMBL606201

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O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL606201
Phase	Preclinical
Structure Type	MOL
InChI Key	QNYRAEKLMNDRFY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.5

MW (Da)

4.70

ALogP

HBA

HBD

85.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fatty-acid amide hydrolase 1 CHEMBL2243	IC50	8.7	8.112	2.0	5
Monoglyceride lipase CHEMBL4191	IC50	8.4	7.8025	4.0	4
Fatty-acid amide hydrolase 1 CHEMBL3455	IC50	7.89	7.89	13.0	1
Monoglyceride lipase CHEMBL5774	IC50	7.72	7.72	19.0	1
Monoacylglycerol lipase ABHD6 CHEMBL5010	IC50	7.3	7.3	50.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fatty-acid amide hydrolase 1	IC50	=	2.0	nM	8.7	Inhibition of recombinant human FAAH incubated for 5 mins followed by substrate ...	35296453
Fatty-acid amide hydrolase 1	IC50	=	2.0	nM	8.7	Inhibition of recombinant FAAH (unknown origin) expressed in COS7 cells assessed...	35500728
Monoglyceride lipase	IC50	=	4.0	nM	8.4	Inhibition of human recombinant MAGL incubated for 5 mins followed by substrate ...	35296453
Monoglyceride lipase	IC50	=	4.0	nM	8.4	Inhibition of recombinant MAGL (unknown origin) expressed in COS7 cells assessed...	35500728
Fatty-acid amide hydrolase 1	IC50	=	13.0	nM	7.89	Inhibition of FAAH in mouse brain membrane	20099888
Monoglyceride lipase	IC50	=	19.0	nM	7.72	Inhibition of MAGL in mouse brain membrane	20099888
Fatty-acid amide hydrolase 1	IC50	=	19.0	nM	7.72	Inhibition of human recombinant FAAH using AMC-AA as substrate preincubated with...	35462163
Fatty-acid amide hydrolase 1	IC50	=	19.0	nM	7.72	Inhibition of recombinant human FAAH using AMC-AA as substrate preincubated for ...	36542836
Monoglyceride lipase	IC50	=	19.2	nM	7.72	Inhibition of recombinant human MAGL preincubated for 10 mins followed by substr...	38428273
Fatty-acid amide hydrolase 1	IC50	=	19.0	nM	7.72	Inhibition of human recombinant FAAH assessed as substrate hydrolysis using 7-am...	39002183
Monoacylglycerol lipase ABHD6	IC50	=	50.0	nM	7.3	Inhibition of ABHD6 in mouse brain membrane	20099888
Monoglyceride lipase	IC50	=	204.5	nM	6.69	Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substr...	32429662

PubMed	DOI	Target Context	# Activities
22738638	10.1016/j.bmcl.2012.05.101	Diacylglycerol lipase-alpha	7
20099888	10.1021/jm9016976	Mus musculus	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
38428273	10.1016/j.ejmech.2024.116285	Monoglyceride lipase	2
39002183	10.1016/j.bmc.2024.117829	Acetylcholinesterase	2
39002183	10.1016/j.bmc.2024.117829	Cholinesterase	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
22738638	10.1016/j.bmcl.2012.05.101	Unchecked	2
20099888	10.1021/jm9016976	Patatin-like phospholipase domain-containing protein 6	2
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
39002183	10.1016/j.bmc.2024.117829	SH-SY5Y	1
32429662	10.1021/acs.jmedchem.9b02137	Monoglyceride lipase	1
35462163	10.1016/j.ejmech.2022.114358	Acetylcholinesterase	1
35462163	10.1016/j.ejmech.2022.114358	Cholinesterase	1
35462163	10.1016/j.ejmech.2022.114358	Fatty-acid amide hydrolase 1	1
20099888	10.1021/jm9016976	Monoacylglycerol lipase ABHD6	1
35296453	10.1016/j.bmc.2022.116698	Monoglyceride lipase	1
35500728	10.1016/j.bmcl.2022.128763	Fatty-acid amide hydrolase 1	1
20099888	10.1021/jm9016976	Monoglyceride lipase	1

Data from ChEMBL 36 via Core Engine