Compound Detail

CHEMBL50051

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Cn1c(-c2ccco2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL50051
Phase	Preclinical
Structure Type	MOL
InChI Key	PGKBTOTUGNMPMG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.4

MW (Da)

2.25

ALogP

HBA

HBD

103.0

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.85

Ki 2 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	7.96	7.96	11.0	1
Adenosine receptor A2b CHEMBL255	IC50	7.85	7.85	14.0	1
Adenosine receptor A1 CHEMBL226	Ki	7.6	7.6	25.0	1
Adenosine receptor A2b CHEMBL2592	IC50	6.66	6.66	220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	11.0	nM	7.96	Binding Affinity towards Adenosine A2A receptor expressed in HEK293 cells versus...	11170626
Adenosine receptor A2b	IC50	=	14.0	nM	7.85	Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expr...	11170626
Adenosine receptor A1	Ki	=	25.0	nM	7.6	Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus ...	11170626
Adenosine receptor A2b	IC50	=	220.0	nM	6.66	Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose produc...	11170626

PubMed	DOI	Target Context	# Activities
11170626	10.1021/jm990499b	Adenosine receptor A2b	2
11170626	10.1021/jm990499b	Adenosine receptor A1	1
11170626	10.1021/jm990499b	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine