Compound Detail

CHEMBL5221347

Enter ChEMBL ID:

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

COc1ccc(Cl)c(C(=O)NCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5221347
Phase	Preclinical
Structure Type	MOL
InChI Key	DWSQAAMUNCFYTG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.8

MW (Da)

4.57

ALogP

HBA

HBD

38.3

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P2X purinoceptor 7 CHEMBL4805	IC50	7.61	7.61	24.5	2
P2X purinoceptor 7 CHEMBL5183	IC50	6.8	6.8	158.0	2

Parameter	Value	Units	Species
AUC	385.01	ng.hr.mL-1	Rattus norvegicus
AUC	380.46	ng.hr.mL-1	Rattus norvegicus
T1/2	1.72	hr	Rattus norvegicus
T1/2	1.26	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P2X purinoceptor 7	IC50	=	24.5	nM	7.61	Inhibition of human P2X7 receptor in HEK cells by fluorescence based calcium inf...	36893624
P2X purinoceptor 7	IC50	=	24.5	nM	7.61	Antagonist activity at human P2X7 receptor	37582195
P2X purinoceptor 7	IC50	=	158.0	nM	6.8	Inhibition of mouse P2X7 receptor in HEK cells by fluorescence based calcium inf...	36893624
P2X purinoceptor 7	IC50	=	158.0	nM	6.8	Antagonist activity at mouse P2X7 receptor	37582195

PubMed	DOI	Target Context	# Activities
36893624	10.1016/j.ejmech.2023.115234	ADMET	4
36893624	10.1016/j.ejmech.2023.115234	P2X purinoceptor 7	2
37582195	10.1021/acs.jmedchem.3c00837	P2X purinoceptor 7	2

Data from ChEMBL 36 via Core Engine