Compound Detail

CHEMBL2024113

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Cc1cc(C)cc(-c2nnc(N)nc2-c2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2024113
Phase	Preclinical
Structure Type	MOL
InChI Key	UDTRKUCMSDMFIR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

276.3

MW (Da)

3.40

ALogP

HBA

HBD

64.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	7.67	6.985	21.4	2
Adenosine receptor A1 CHEMBL226	Ki	6.71	6.71	195.0	1

Parameter	Value	Units	Species
T1/2	0.15	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	21.38	nM	7.67	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2...	22220592
Adenosine receptor A1	Ki	=	194.98	nM	6.71	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	22220592
Adenosine receptor A2a	Ki	=	501.0	nM	6.3	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