Compound Detail

CHEMBL2024111

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Nc1nnc(-c2cccc(Cl)c2)c(-c2ccccc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2024111
Phase	Preclinical
Structure Type	MOL
InChI Key	KRDHDDNWMDQZBH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.7

MW (Da)

3.44

ALogP

HBA

HBD

64.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.29

Kd 1 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	7.29	7.29	51.3	2
Adenosine receptor A1 CHEMBL226	Ki	7.25	7.25	56.2	2
Adenosine receptor A2a CHEMBL251	Kd	6.4	6.4	398.1	1

Parameter	Value	Units	Species
T1/2	0.4833	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	51.29	nM	7.29	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2...	22220592
Adenosine receptor A2a	Ki	=	51.3	nM	7.29	Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ...	-
Adenosine receptor A1	Ki	=	56.23	nM	7.25	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	22220592
Adenosine receptor A1	Ki	=	56.2	nM	7.25	Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ...	-
Adenosine receptor A2a	Kd	=	398.11	nM	6.4	Binding affinity to adenosine A2A receptor by surface plasmon resonance	22220592

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