Compound Detail

CHEMBL509860

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CN(C)C(=O)n1nnnc1Cc1ccc(-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL509860
Phase	Preclinical
Structure Type	MOL
InChI Key	GZNIYOXWFCDBBJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

307.4

MW (Da)

2.46

ALogP

HBA

HBD

63.9

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H17N5O
MW	307.36
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.41

Activity Summary

IC50 15 meas. best 8.68

EC50 1 meas. best 4.57

Ki 1 meas. best 7.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fatty-acid amide hydrolase 1 CHEMBL3229	IC50	8.68	8.2	2.1	4
Fatty-acid amide hydrolase 1 CHEMBL2243	IC50	7.92	7.6725	12.0	4
Fatty-acid amide hydrolase 1 CHEMBL3229	Ki	7.92	7.92	12.0	1
Fatty-acid amide hydrolase 1 CHEMBL3455	IC50	7.91	7.91	12.4	1
RBL-2H3 CHEMBL614632	IC50	7.82	7.82	15.0	1
Monoglyceride lipase CHEMBL4191	IC50	7.26	7.02	54.4	3
Unchecked CHEMBL612545	IC50	5.09	5.09	8100.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	EC50	4.57	4.57	26900.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	IC50	4.31	4.31	49400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fatty-acid amide hydrolase 1	IC50	=	2.1	nM	8.68	Inhibition of FAAH mediated [14C]anandamide hydrolysis in rat brain after 30 min...	17452063
Fatty-acid amide hydrolase 1	IC50	=	5.0	nM	8.3	Inhibition of FAAH in Sprague-Dawley rat brain microsomes assessed as N-(2-hydro...	23455058
Fatty-acid amide hydrolase 1	Ki	=	12.0	nM	7.92	Inhibition of rat cortex FAAH by [3H]anandamide carbon filtration assay	19072118
Fatty-acid amide hydrolase 1	IC50	=	12.0	nM	7.92	Inhibition of FAAH (unknown origin)	23218778
Fatty-acid amide hydrolase 1	IC50	=	12.0	nM	7.92	Inhibition of FAAH	21764305
Fatty-acid amide hydrolase 1	IC50	=	12.4	nM	7.91	Inhibition of rat FAAH	18983142
Fatty-acid amide hydrolase 1	IC50	=	12.4	nM	7.91	Inhibition of rat FAAH	21764305
Fatty-acid amide hydrolase 1	IC50	=	12.4	nM	7.91	Inhibition of mouse brain membrane FAAH preincubated for 10 mins followed by 14C...	27766867
RBL-2H3	IC50	=	15.0	nM	7.82	Inhibition of [14C]anandamide uptake in rat RBL-2H3 cells preincubated 10 mins b...	17452063
Fatty-acid amide hydrolase 1	IC50	=	37.3	nM	7.43	Inhibition of human FAAH	19583260
Fatty-acid amide hydrolase 1	IC50	=	38.02	nM	7.42	Inhibition of human recombinant FAAH-maltose binding protein	19883085
Monoglyceride lipase	IC50	=	54.4	nM	7.26	Inhibition of human MGL	19583260
Monoglyceride lipase	IC50	=	54.95	nM	7.26	Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid ...	19883085
Monoglyceride lipase	IC50	=	290.0	nM	6.54	Inhibition of human recombinant MAGL-mediated 1,3-dihydroxypropan-1-yl 4-pyren-1...	23455058
Unchecked	IC50	=	8100.0	nM	5.09	Inhibition of MAGL mediated [14C]2-arachidonoyl glycerol hydrolysis in african g...	17452063
Transient receptor potential cation channel subfamily A member 1	EC50	=	26900.0	nM	4.57	Agonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as inc...	23474898
Transient receptor potential cation channel subfamily A member 1	IC50	=	49400.0	nM	4.31	Antagonist activity at rat TRPA1 receptor expressed in HEK293 cells assessed as ...	23474898

Literature References

PubMed	DOI	Target Context	# Activities
17452063	10.1016/j.ejmech.2007.02.023	RBL-2H3	3
17452063	10.1016/j.ejmech.2007.02.023	Fatty-acid amide hydrolase 1	3
23474898	10.1016/j.ejmech.2013.02.005	Transient receptor potential cation channel subfamily V member 1	3
23474898	10.1016/j.ejmech.2013.02.005	Transient receptor potential cation channel subfamily A member 1	3
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
23455058	10.1016/j.ejmech.2013.01.050	Unchecked	2
21764305	10.1016/j.bmcl.2011.06.096	Fatty-acid amide hydrolase 1	2
19583260	10.1021/jm900461w	Unchecked	1
19883085	10.1021/jm901323s	Fatty-acid amide hydrolase 1	1
19883085	10.1021/jm901323s	Monoglyceride lipase	1
19883085	10.1021/jm901323s	Unchecked	1
19583260	10.1021/jm900461w	Fatty-acid amide hydrolase 1	1
23218778	10.1016/j.bmc.2012.11.006	Fatty-acid amide hydrolase 1	1
19583260	10.1021/jm900461w	Monoglyceride lipase	1
23455058	10.1016/j.ejmech.2013.01.050	Fatty-acid amide hydrolase 1	1
23455058	10.1016/j.ejmech.2013.01.050	Monoglyceride lipase	1
18983142	10.1021/jm800311k	Fatty-acid amide hydrolase 1	1
19072118	10.1021/jm801042a	Fatty-acid amide hydrolase 1	1
17452063	10.1016/j.ejmech.2007.02.023	Diacylglycerol lipase-alpha	1

Data from ChEMBL 36 via Core Engine