Compound Detail

CHEMBL20402

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CC(C)CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC(C)C)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL20402
Phase	Preclinical
Structure Type	MOL
InChI Key	XNCIQXPNALANLZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

3.26

ALogP

HBA

HBD

72.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	5.75	5.75	1800.0	2
Adenosine A2 receptor CHEMBL2094257	Ki	5.64	5.64	2300.0	1
Adenosine receptor A2b CHEMBL255	Ki	5.0	5.0	9890.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	1800.0	nM	5.75	Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 ...	2724296
Adenosine receptor A1	Ki	=	1800.0	nM	5.75	Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors ...	2984420
Adenosine A2 receptor	Ki	=	2300.0	nM	5.64	Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla...	2724296
Adenosine receptor A2b	Ki	=	9890.0	nM	5.0	Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin...	12014951

PubMed	DOI	Target Context	# Activities
2724296	10.1021/jm00126a014	Adenosine receptor A1	1
2724296	10.1021/jm00126a014	Adenosine A2 receptor	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
2984420	10.1021/jm00382a018	No relevant target	1

Data from ChEMBL 36 via Core Engine