Compound Detail

CHEMBL3827044

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CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(c2)Oc2ncccc2C3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3827044
Phase	Preclinical
Structure Type	MOL
InChI Key	XYGHSWJYJDPEQM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

545.7

MW (Da)

7.52

ALogP

HBA

HBD

72.9

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	9.28	9.28	0.5	1
Acetylcholinesterase CHEMBL220	IC50	8.16	8.16	6.9	1
Fatty-acid amide hydrolase 1 CHEMBL3229	IC50	6.75	6.205	178.3	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	0.53	nM	9.28	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	27309570
Acetylcholinesterase	IC50	=	6.92	nM	8.16	Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc...	27309570
Fatty-acid amide hydrolase 1	IC50	=	178.3	nM	6.75	Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine...	27309570
Fatty-acid amide hydrolase 1	IC50	=	2177.1	nM	5.66	Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine...	27309570

PubMed	DOI	Target Context	# Activities
27309570	10.1021/acs.jmedchem.6b00609	Acetylcholinesterase	2
27309570	10.1021/acs.jmedchem.6b00609	Cholinesterase	2
27309570	10.1021/acs.jmedchem.6b00609	Fatty-acid amide hydrolase 1	2

Data from ChEMBL 36 via Core Engine