Compound Detail

CHEMBL3828693

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CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3ccc(=O)oc3c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3828693
Phase	Preclinical
Structure Type	MOL
InChI Key	YUVUWSUDMVTYOB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

508.7

MW (Da)

6.53

ALogP

HBA

HBD

81.0

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	9.1	9.1	0.8	1
Acetylcholinesterase CHEMBL220	IC50	7.95	7.95	11.3	1
Fatty-acid amide hydrolase 1 CHEMBL3229	IC50	6.62	6.255	241.9	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	0.79	nM	9.1	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	27309570
Acetylcholinesterase	IC50	=	11.3	nM	7.95	Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthioc...	27309570
Fatty-acid amide hydrolase 1	IC50	=	241.9	nM	6.62	Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine...	27309570
Fatty-acid amide hydrolase 1	IC50	=	1288.7	nM	5.89	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