Compound Detail

CHEMBL281633

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CCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL281633
Phase	Preclinical
Structure Type	MOL
InChI Key	WMCRKIQEUJBCRC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.4

MW (Da)

0.74

ALogP

HBA

HBD

137.9

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine A2 receptor CHEMBL2094257	Ki	5.57	5.57	2700.0	1
Adenosine A2 receptor CHEMBL2094117	Ki	4.77	4.77	17000.0	1
Adenosine receptor A1 CHEMBL318	Ki	4.48	4.36	33000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine A2 receptor	Ki	=	2700.0	nM	5.57	Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla...	2724296
Adenosine A2 receptor	Ki	=	17000.0	nM	4.77	Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla...	2724296
Adenosine receptor A1	Ki	=	33000.0	nM	4.48	Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1...	2724296
Adenosine receptor A1	Ki	=	58000.0	nM	4.24	Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 ...	2724296

PubMed	DOI	Target Context	# Activities
2724296	10.1021/jm00126a014	Adenosine receptor A1	2
2724296	10.1021/jm00126a014	Adenosine A2 receptor	2
8230124	10.1021/jm00074a015	Adenosine receptor A1	1
8230124	10.1021/jm00074a015	Adenosine A2 receptor	1

Data from ChEMBL 36 via Core Engine