Compound Detail

CHEMBL488542

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CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)[nH]c2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL488542
Phase	Preclinical
Structure Type	MOL
InChI Key	JKBIJOCWXVYBKY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.5

MW (Da)

1.27

ALogP

HBA

HBD

120.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	8.27	8.27	5.4	1
Adenosine receptor A1 CHEMBL318	Ki	7.11	7.11	77.1	1
Adenosine receptor A3 CHEMBL256	Ki	6.68	6.68	209.0	1
Adenosine receptor A2a CHEMBL302	Ki	6.6	6.6	251.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	5.43	nM	8.27	Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres...	19569717
Adenosine receptor A1	Ki	=	77.1	nM	7.11	Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor	19569717
Adenosine receptor A3	Ki	=	209.0	nM	6.68	Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse...	19569717
Adenosine receptor A2a	Ki	=	251.0	nM	6.6	Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor	19569717

PubMed	DOI	Target Context	# Activities
19569717	10.1021/jm900413e	Adenosine receptor A1	2
19569717	10.1021/jm900413e	Adenosine receptor A2a	2
19569717	10.1021/jm900413e	Adenosine receptor A2b	2
19569717	10.1021/jm900413e	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine