Compound Detail

CHEMBL279688

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CC(C)CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CC(C)C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL279688
Phase	Preclinical
Structure Type	MOL
InChI Key	JXMNUSHGVIUZOA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.5

MW (Da)

2.50

ALogP

HBA

HBD

127.0

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine A2 receptor CHEMBL2094257	Ki	6.28	6.28	520.0	1
Adenosine receptor A1 CHEMBL318	Ki	5.92	5.69	1200.0	2
Adenosine receptor A2a CHEMBL2605	Ki	5.16	5.16	7000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine A2 receptor	Ki	=	520.0	nM	6.28	Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla...	2724296
Adenosine receptor A1	Ki	=	1200.0	nM	5.92	Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 ...	2724296
Adenosine receptor A1	Ki	=	3500.0	nM	5.46	Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors ...	2984420
Adenosine receptor A2a	Ki	=	7000.0	nM	5.16	Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices...	2984420

PubMed	DOI	Target Context	# Activities
2724296	10.1021/jm00126a014	Adenosine receptor A1	1
2724296	10.1021/jm00126a014	Adenosine A2 receptor	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