Compound Detail

CHEMBL409229

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CCN[C@H]1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL409229
Phase	Preclinical
Structure Type	MOL
InChI Key	KMMAIJQUGOQJIO-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

423.5

MW (Da)

2.47

ALogP

HBA

HBD

101.1

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.6

IC50 1 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	8.6	8.6	2.5	1
Adenosine receptor A2a CHEMBL302	Ki	7.43	7.43	37.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.43	6.43	370.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.38	6.38	420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	2.5	nM	8.6	Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HE...	18307293
Adenosine receptor A2a	Ki	=	37.0	nM	7.43	Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO ...	18307293
Adenosine receptor A1	Ki	=	370.0	nM	6.43	Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in HEK293 ...	18307293
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	420.0	nM	6.38	Inhibition of human ERG potassium current expressed in HEK293 cells by patch-cla...	18307293

PubMed	DOI	Target Context	# Activities
18307293	10.1021/jm701187w	Adenosine receptor A2a	2
18307293	10.1021/jm701187w	Adenosine receptor A1	1
18307293	10.1021/jm701187w	Unchecked	1
18307293	10.1021/jm701187w	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine