Compound Detail

CHEMBL321505

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Cn1c(=O)c2nc(C3CCCCC3)[nH]c2n(C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL321505
Phase	Preclinical
Structure Type	MOL
InChI Key	RGTYBXHIGUWDRB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

262.3

MW (Da)

1.01

ALogP

HBA

HBD

72.7

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.33

IC50 1 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.6	8.6	2.5	1
Adenosine A2 receptor CHEMBL2094117	Ki	8.33	7.34	4.7	2
Adenosine receptor A1 CHEMBL318	Ki	7.39	7.175	41.0	2
Adenosine A2 receptor CHEMBL2094257	Ki	6.82	6.82	150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	2.5	nM	8.6	Inhibition of Adenylate Cyclase in Rat adipocytes	2258897
Adenosine A2 receptor	Ki	=	4.7	nM	8.33	Binding of Adenosine A2 receptor in whole rat brain membrane using [3H]CHA as a ...	2258897
Adenosine receptor A1	Ki	=	41.0	nM	7.39	Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1...	2724296
Adenosine receptor A1	Ki	=	110.0	nM	6.96	Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 ...	2724296
Adenosine A2 receptor	Ki	=	150.0	nM	6.82	Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla...	2724296
Adenosine A2 receptor	Ki	=	450.0	nM	6.35	Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla...	2724296

PubMed	DOI	Target Context	# Activities
2724296	10.1021/jm00126a014	Adenosine receptor A1	2
2724296	10.1021/jm00126a014	Adenosine A2 receptor	2
2258897	10.1021/jm00174a004	Adenosine A2 receptor	1
2258897	10.1021/jm00174a004	Unchecked	1

Data from ChEMBL 36 via Core Engine