Compound Detail

CHEMBL49925

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Cn1c(-c2cccc(C#N)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL49925
Phase	Preclinical
Structure Type	MOL
InChI Key	KEDWXTLTOUMRQH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.4

MW (Da)

2.53

ALogP

HBA

HBD

113.6

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.14

Ki 2 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL251	Ki	7.89	7.89	13.0	1
Adenosine receptor A2b CHEMBL255	IC50	7.14	7.14	72.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.89	6.89	130.0	1
Adenosine receptor A2b CHEMBL2592	IC50	6.39	6.39	410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	13.0	nM	7.89	Binding Affinity towards Adenosine A2A receptor expressed in HEK293 cells versus...	11170626
Adenosine receptor A2b	IC50	=	72.0	nM	7.14	Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expr...	11170626
Adenosine receptor A1	Ki	=	130.0	nM	6.89	Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus ...	11170626
Adenosine receptor A2b	IC50	=	410.0	nM	6.39	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