Compound Detail

CHEMBL11120

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Cn1c(=O)c2nc(-c3ccccc3N)[nH]c2n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL11120
Phase	Preclinical
Structure Type	MOL
InChI Key	PFYRHBKLMLLPGV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

271.3

MW (Da)

0.21

ALogP

HBA

HBD

98.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.26

Ki 2 meas. best 6.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	IC50	8.26	8.26	5.5	1
Adenosine receptor A1 CHEMBL4975	IC50	8.26	8.26	5.5	1
Adenosine receptor A1 CHEMBL318	Ki	6.07	6.07	850.0	1
Adenosine receptor A2a CHEMBL2605	Ki	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	IC50	=	5.5	nM	8.26	Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy...	2991519
Adenosine receptor A1	IC50	=	5.5	nM	8.26	Binding affinity against adenosine A1 receptor in rat brain membrane preparation...	3806606
Adenosine receptor A1	Ki	=	850.0	nM	6.07	Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors ...	2984420
Adenosine receptor A2a	Ki	=	1700.0	nM	5.77	Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices...	2984420

PubMed	DOI	Target Context	# Activities
2991519	10.1021/jm00146a016	Adenosine receptor A1	3
3806606	10.1021/jm00384a016	Adenosine receptor A1	2
2991519	10.1021/jm00146a016	Bos taurus	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