Compound Detail

CHEMBL452924

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CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)[O-])cc3)[nH]c2c1=O.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL452924
Phase	Preclinical
Structure Type	MOL
InChI Key	LOGHIOFTXJWNRY-UHFFFAOYSA-M
Parent Compound	CHEMBL8565
Active Moiety	CHEMBL8565

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 5 meas. best 7.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	7.27	7.0533	53.4	3
Adenosine receptor A1 CHEMBL318	Ki	5.66	5.66	2200.0	1
Adenosine receptor A2a CHEMBL302	Ki	4.62	4.62	24000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	53.4	nM	7.27	Binding affinity to human adenosine A2B receptor	19569717
Adenosine receptor A2b	Ki	=	53.4	nM	7.27	Displacement of [125I]ZM-241385 from human recombinant adenosine A2B receptor ex...	19569717
Adenosine receptor A2b	Ki	=	237.0	nM	6.62	Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expres...	19569717
Adenosine receptor A1	Ki	=	2200.0	nM	5.66	Binding affinity to rat adenosine A1 receptor	19569717
Adenosine receptor A2a	Ki	=	24000.0	nM	4.62	Binding affinity to rat adenosine A2A receptor	19569717

PubMed	DOI	Target Context	# Activities
19569717	10.1021/jm900413e	Adenosine receptor A2b	3
19569717	10.1021/jm900413e	Adenosine receptor A1	2
19569717	10.1021/jm900413e	Adenosine receptor A3	1
19569717	10.1021/jm900413e	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine