Compound Detail

CHEMBL2047529

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CN(CCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2047529
Phase	Preclinical
Structure Type	MOL
InChI Key	SBQAIYUBGADZLI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

565.7

MW (Da)

5.07

ALogP

HBA

HBD

93.5

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	IC50	7.95	7.95	11.2	1
Acetylcholinesterase CHEMBL220	IC50	6.92	6.92	119.0	1
Fatty-acid amide hydrolase 1 CHEMBL3229	IC50	5.74	5.495	1820.0	2
Fatty-acid amide hydrolase 1 CHEMBL2243	IC50	4.83	4.83	14840.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	IC50	=	11.2	nM	7.95	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	24900454
Acetylcholinesterase	IC50	=	119.0	nM	6.92	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate...	24900454
Fatty-acid amide hydrolase 1	IC50	=	1820.0	nM	5.74	Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-ananda...	24900454
Fatty-acid amide hydrolase 1	IC50	=	5590.0	nM	5.25	Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-ananda...	24900454
Fatty-acid amide hydrolase 1	IC50	=	14840.0	nM	4.83	Inhibition of human recombinant FAAH in assessed as hydrolysis of [14C]-anandami...	24900454

PubMed	DOI	Target Context	# Activities
24900454	10.1021/ml200313p	Fatty-acid amide hydrolase 1	3
24900454	10.1021/ml200313p	Acetylcholinesterase	2
24900454	10.1021/ml200313p	Cholinesterase	2

Data from ChEMBL 36 via Core Engine