Compound Detail

CHEMBL3827288

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3827288
Phase	Preclinical
Structure Type	MOL
InChI Key	HAZCMESEHYLZER-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

534.7

MW (Da)

6.63

ALogP

HBA

HBD

81.0

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	9.57	9.57	0.3	1
Acetylcholinesterase CHEMBL220	IC50	7.67	7.67	21.6	1
Fatty-acid amide hydrolase 1 CHEMBL3229	IC50	6.51	6.055	306.4	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	0.27	nM	9.57	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	27309570
Acetylcholinesterase	IC50	=	21.6	nM	7.67	Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc...	27309570
Fatty-acid amide hydrolase 1	IC50	=	306.4	nM	6.51	Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine...	27309570
Fatty-acid amide hydrolase 1	IC50	=	2487.4	nM	5.6	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