Compound Detail

CHEMBL4633213

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COc1cccc(-c2ccc(COC3CN(C#N)C3)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4633213
Phase	Preclinical
Structure Type	MOL
InChI Key	XWMIVCPYFUSWCV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.4

MW (Da)

3.04

ALogP

HBA

HBD

45.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
N-acylethanolamine-hydrolyzing acid amidase CHEMBL4349	IC50	9.05	8.4533	0.9	3

Parameter	Value	Units	Species
T1/2	3.4	hr	Homo sapiens
T1/2	3.15	hr	Rattus norvegicus
T1/2	7.5	hr	-
T1/2	0.1867	hr	Homo sapiens
T1/2	0.1667	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
N-acylethanolamine-hydrolyzing acid amidase	IC50	=	0.89	nM	9.05	Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumari...	31761726
N-acylethanolamine-hydrolyzing acid amidase	IC50	=	0.9	nM	9.05	Inhibition of NAAA (unknown origin)	33900772
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...	-

PubMed	DOI	Target Context	# Activities
31761726	10.1016/j.bmc.2019.115195	ADMET	4
31761726	10.1016/j.bmc.2019.115195	N-acylethanolamine-hydrolyzing acid amidase	2
31761726	10.1016/j.bmc.2019.115195	No relevant target	1
33900772	10.1021/acs.jmedchem.1c00076	N-acylethanolamine-hydrolyzing acid amidase	1

Data from ChEMBL 36 via Core Engine