Compound Detail

CHEMBL273953

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Cn1c(=O)c2nc(-c3cccc(C(=O)O)c3)[nH]c2n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL273953
Phase	Preclinical
Structure Type	MOL
InChI Key	QRGYKGMTLSMLOI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.3

MW (Da)

0.33

ALogP

HBA

HBD

110.0

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 5.26

IC50 1 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL4975	IC50	6.0	6.0	1000.0	1
Adenosine receptor A2b CHEMBL255	Ki	5.26	5.26	5530.0	1
Adenosine receptor A2a CHEMBL2605	Ki	4.82	4.82	15000.0	1
Adenosine receptor A1 CHEMBL318	Ki	4.5	4.5	32000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	IC50	=	1000.0	nM	6.0	Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy...	2991519
Adenosine receptor A2b	Ki	=	5530.0	nM	5.26	Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin...	12014951
Adenosine receptor A2a	Ki	=	15000.0	nM	4.82	Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices...	2984420
Adenosine receptor A1	Ki	=	32000.0	nM	4.5	Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors ...	2984420

PubMed	DOI	Target Context	# Activities
2991519	10.1021/jm00146a016	Adenosine receptor A1	1
2991519	10.1021/jm00146a016	Bos taurus	1
12014951	10.1021/jm0104318	Adenosine receptor A2b	1
2984420	10.1021/jm00382a018	Adenosine receptor A1	1
2984420	10.1021/jm00382a018	Adenosine receptor A2a	1
2984420	10.1021/jm00382a018	Unchecked	1

Data from ChEMBL 36 via Core Engine