Compound Detail

CHEMBL520238

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CC(=O)Nc1cc(-c2ccncc2)nc(-n2nc(C)cc2C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL520238
Phase	Preclinical
Structure Type	MOL
InChI Key	KUMYJQZMYWIEHZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.4

MW (Da)

2.30

ALogP

HBA

HBD

85.6

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.4

IC50 1 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	7.4	7.4	40.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.09	6.09	820.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.07	5.07	8500.0	1

Parameter	Value	Units	Species
CL	-	-	Homo sapiens
CL	-	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	40.0	nM	7.4	Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK2...	18947224
Adenosine receptor A1	Ki	=	820.0	nM	6.09	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c...	18947224
Cytochrome P450 3A4	IC50	=	8500.0	nM	5.07	Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis	18947224

PubMed	DOI	Target Context	# Activities
18947224	10.1021/jm800851u	Liver microsomes	2
18947224	10.1021/jm800851u	Cytochrome P450 3A4	1
18947224	10.1021/jm800851u	Unchecked	1
18947224	10.1021/jm800851u	Adenosine receptor A2a	1
18947224	10.1021/jm800851u	Adenosine receptor A1	1

Data from ChEMBL 36 via Core Engine