Compound Detail

CHEMBL2024118

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Cc1cc(-c2nnc(N)nc2-c2cccc(F)c2)cc(C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2024118
Phase	Preclinical
Structure Type	MOL
InChI Key	LYVNVEJCGRVTLE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

295.3

MW (Da)

2.94

ALogP

HBA

HBD

77.6

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.98

Kd 1 meas. best 8.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Kd	8.5	8.5	3.2	1
Adenosine receptor A2a CHEMBL251	Ki	7.98	7.98	10.5	2
Adenosine receptor A1 CHEMBL226	Ki	6.96	6.96	109.7	2

Parameter	Value	Units	Species
T1/2	1.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Kd	=	3.162	nM	8.5	Binding affinity to adenosine A2A receptor by surface plasmon resonance	22220592
Adenosine receptor A2a	Ki	=	10.47	nM	7.98	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2...	22220592
Adenosine receptor A2a	Ki	=	10.5	nM	7.98	Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ...	-
Adenosine receptor A1	Ki	=	109.65	nM	6.96	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	22220592
Adenosine receptor A1	Ki	=	110.0	nM	6.96	Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ...	-

PubMed	DOI	Target Context	# Activities
22220592	10.1021/jm201376w	Adenosine receptor A2a	2
22220592	10.1021/jm201376w	Adenosine receptor A1	1
22220592	10.1021/jm201376w	Liver microsomes	1
22220592	10.1021/jm201376w	No relevant target	1
22220592	10.1021/jm201376w	Plasma	1

Data from ChEMBL 36 via Core Engine