Compound Detail

CHEMBL519383

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COCCOc1cncc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL519383
Phase	Preclinical
Structure Type	MOL
InChI Key	LHFROBFAPLSYRB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.4

MW (Da)

2.32

ALogP

HBA

HBD

104.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.51

IC50 1 meas. best 4.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	8.51	8.51	3.1	1
Adenosine receptor A1 CHEMBL226	Ki	6.96	6.96	110.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.85	4.85	14000.0	1

Parameter	Value	Units	Species
CL	3.0	mL.min-1.kg-1	Homo sapiens
CL	43.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	3.1	nM	8.51	Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK2...	18947224
Adenosine receptor A1	Ki	=	110.0	nM	6.96	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c...	18947224
Cytochrome P450 3A4	IC50	=	14000.0	nM	4.85	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	Adenosine receptor A2a	1
18947224	10.1021/jm800851u	Cytochrome P450 3A4	1
18947224	10.1021/jm800851u	Unchecked	1
18947224	10.1021/jm800851u	Adenosine receptor A1	1

Data from ChEMBL 36 via Core Engine