Compound Detail

CHEMBL3827284

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CCCCCCCNC(=O)Oc1cccc(Cn2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3827284
Phase	Preclinical
Structure Type	MOL
InChI Key	GCQIEQKAWZGVLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.6

MW (Da)

5.07

ALogP

HBA

HBD

108.5

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fatty-acid amide hydrolase 1 CHEMBL3229	IC50	7.49	7.225	32.6	2
Cholinesterase CHEMBL1914	IC50	7.11	7.11	78.2	1
Acetylcholinesterase CHEMBL220	IC50	5.98	5.98	1044.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fatty-acid amide hydrolase 1	IC50	=	32.6	nM	7.49	Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine...	27309570
Cholinesterase	IC50	=	78.2	nM	7.11	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	27309570
Fatty-acid amide hydrolase 1	IC50	=	108.6	nM	6.96	Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine...	27309570
Acetylcholinesterase	IC50	=	1044.0	nM	5.98	Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc...	27309570

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

Data from ChEMBL 36 via Core Engine