Compound Detail

CHEMBL540965

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CC(Cl)(Cl)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1cccnc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL540965
Phase	Preclinical
Structure Type	MOL
InChI Key	CYJNNAUMOWSXGY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.1

MW (Da)

4.18

ALogP

HBA

HBD

102.2

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.16

IC50 2 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P2X purinoceptor 7 CHEMBL4805	IC50	7.2	7.2	63.1	1
P2X purinoceptor 7 CHEMBL2496	IC50	6.9	6.9	125.9	1
Unchecked CHEMBL612545	EC50	6.16	6.16	691.8	1
ATP-sensitive inward rectifier potassium channel 11 CHEMBL1886	EC50	5.22	5.22	6025.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P2X purinoceptor 7	IC50	=	63.1	nM	7.2	Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells asse...	19397270
P2X purinoceptor 7	IC50	=	125.89	nM	6.9	Antagonist activity at rat cloned P2X7 receptor expressed in HEK293 cells assess...	19397270
Unchecked	EC50	=	691.83	nM	6.16	Activity at Kir6.2 channel in Landrace pig bladder detrusor assessed as relaxati...	17973362
ATP-sensitive inward rectifier potassium channel 11	EC50	=	6025.6	nM	5.22	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	ATP-sensitive inward rectifier potassium channel 11	1
17973362	10.1021/jm7010194	Unchecked	1
19397270	10.1021/jm8015848	Unchecked	1

Data from ChEMBL 36 via Core Engine