Compound Detail

CHEMBL253528

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Cc1cc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc(C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL253528
Phase	Preclinical
Structure Type	MOL
InChI Key	HZUKSEBFKWBMBQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.5

MW (Da)

3.88

ALogP

HBA

HBD

108.0

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.3

Ki 2 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	9.15	9.15	0.7	1
Cytochrome P450 2D6 CHEMBL289	IC50	7.3	7.3	50.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.13	6.13	740.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	0.7	nM	9.15	Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK...	18329269
Cytochrome P450 2D6	IC50	=	50.0	nM	7.3	Inhibition of CYP2D6	18329269
Adenosine receptor A1	Ki	=	740.0	nM	6.13	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c...	18329269
Cytochrome P450 3A4	IC50	=	1100.0	nM	5.96	Inhibition of CYP3A4	18329269

PubMed	DOI	Target Context	# Activities
18329269	10.1016/j.bmcl.2008.02.032	Adenosine receptor A2a	1
18329269	10.1016/j.bmcl.2008.02.032	Adenosine receptor A1	1
18329269	10.1016/j.bmcl.2008.02.032	Cytochrome P450 3A4	1
18329269	10.1016/j.bmcl.2008.02.032	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine