Compound Detail

CHEMBL2021950

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Cc1cc(-c2nnc(N)nc2-c2ccccc2)cc(C)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2021950
Phase	Preclinical
Structure Type	MOL
InChI Key	DSCUJHKNOYFIAC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

292.3

MW (Da)

3.11

ALogP

HBA

HBD

84.9

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.68

Kd 1 meas. best 9.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Kd	9.8	9.8	0.2	1
Adenosine receptor A2a CHEMBL251	Ki	8.68	8.535	2.1	2
Adenosine receptor A1 CHEMBL226	Ki	7.83	7.805	14.8	2

Parameter	Value	Units	Species
T1/2	1.25	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Kd	=	0.1585	nM	9.8	Binding affinity to adenosine A2A receptor by surface plasmon resonance	22220592
Adenosine receptor A2a	Ki	=	2.09	nM	8.68	Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ...	-
Adenosine receptor A2a	Ki	=	4.074	nM	8.39	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK2...	22220592
Adenosine receptor A1	Ki	=	14.8	nM	7.83	Binding Assay: All test compounds were prepared as a stock solution of 10 mM in ...	-
Adenosine receptor A1	Ki	=	16.6	nM	7.78	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell...	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