Compound Detail

CHEMBL240177

Enter ChEMBL ID:

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

COc1ncccc1N/C(=N\C#N)NC(NC(=O)c1ccc(Cl)cc1)C(C)(Cl)Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL240177
Phase	Preclinical
Structure Type	MOL
InChI Key	PCYQNSRPJFTODK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

455.7

MW (Da)

3.53

ALogP

HBA

HBD

111.4

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.6

IC50 2 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P2X purinoceptor 7 CHEMBL2496	IC50	7.3	7.3	50.1	1
P2X purinoceptor 7 CHEMBL4805	IC50	7.2	7.2	63.1	1
Unchecked CHEMBL612545	EC50	6.6	6.6	251.2	1
ATP-sensitive inward rectifier potassium channel 11 CHEMBL1886	EC50	5.01	5.01	9772.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P2X purinoceptor 7	IC50	=	50.12	nM	7.3	Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assess...	19397270
P2X purinoceptor 7	IC50	=	63.1	nM	7.2	Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells asse...	19397270
Unchecked	EC50	=	251.19	nM	6.6	Activity at Kir6.2 channel in Landrace pig bladder detrusor assessed as relaxati...	17973362
ATP-sensitive inward rectifier potassium channel 11	EC50	=	9772.37	nM	5.01	Channel opening activity at human bladder Kir6.2 channel containing SUR2B expres...	17973362

PubMed	DOI	Target Context	# Activities
19397270	10.1021/jm8015848	P2X purinoceptor 7	2
17973362	10.1021/jm7010194	Unchecked	1
17973362	10.1021/jm7010194	ATP-sensitive inward rectifier potassium channel 11	1
19397270	10.1021/jm8015848	Unchecked	1

Data from ChEMBL 36 via Core Engine