Compound Detail

CHEMBL4641400

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COc1cccc(-c2ccc(COC3(c4ccccc4)CN(C#N)C3)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4641400
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTKDXCKBUCJMFZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

4.57

ALogP

HBA

HBD

45.5

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
N-acylethanolamine-hydrolyzing acid amidase CHEMBL4349	IC50	8.04	7.65	9.1	2
Fatty-acid amide hydrolase 1 CHEMBL2243	IC50	7.21	7.21	61.0	1

Parameter	Value	Units	Species
T1/2	0.255	hr	Homo sapiens
T1/2	0.2417	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
N-acylethanolamine-hydrolyzing acid amidase	IC50	=	9.1	nM	8.04	Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumari...	31761726
N-acylethanolamine-hydrolyzing acid amidase	IC50	=	55.0	nM	7.26	Inhibition Assay: In order to have an assay method more conducive to high-throug...	-
Fatty-acid amide hydrolase 1	IC50	=	61.0	nM	7.21	Inhibition of recombinant human FAAH expressed in Escherichia coli using fluorog...	31761726

PubMed	DOI	Target Context	# Activities
31761726	10.1016/j.bmc.2019.115195	ADMET	2
31761726	10.1016/j.bmc.2019.115195	N-acylethanolamine-hydrolyzing acid amidase	1
31761726	10.1016/j.bmc.2019.115195	Fatty-acid amide hydrolase 1	1
31761726	10.1016/j.bmc.2019.115195	Monoglyceride lipase	1

Data from ChEMBL 36 via Core Engine