Compound Detail

CHEMBL11033

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL11033
Phase	Preclinical
Structure Type	MOL
InChI Key	YHFUPFABICLMEE-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 2 meas. best 8.0

Ki 2 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	IC50	8.0	8.0	10.0	1
Adenosine receptor A1 CHEMBL4975	IC50	8.0	8.0	10.0	1
Adenosine receptor A2a CHEMBL2605	Ki	6.05	6.05	900.0	1
Adenosine receptor A1 CHEMBL318	Ki	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	IC50	=	10.0	nM	8.0	Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy...	2991519
Adenosine receptor A1	IC50	=	10.0	nM	8.0	Binding affinity against adenosine A1 receptor in rat brain membrane preparation...	3806606
Adenosine receptor A2a	Ki	=	900.0	nM	6.05	Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices...	2984420
Adenosine receptor A1	Ki	=	1100.0	nM	5.96	Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors ...	2984420

PubMed	DOI	Target Context	# Activities
3806606	10.1021/jm00384a016	Adenosine receptor A1	2
2991519	10.1021/jm00146a016	Adenosine receptor A1	1
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