Compound Detail

CHEMBL35701

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CCCn1c(=O)[nH]c2[nH]c(-c3ccc(Br)cc3)nc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL35701
Phase	Preclinical
Structure Type	MOL
InChI Key	SGDDWGHVEWPBQA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.2

MW (Da)

2.25

ALogP

HBA

HBD

83.5

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	8.36	8.36	4.4	1
Adenosine receptor A1 CHEMBL318	Ki	7.75	7.75	18.0	1
Adenosine receptor A3 CHEMBL256	Ki	6.76	6.76	173.0	1
Adenosine receptor A2a CHEMBL302	Ki	6.47	6.47	336.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	4.4	nM	8.36	Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor	11906291
Adenosine receptor A1	Ki	=	18.0	nM	7.75	Inhibition of [3H]CCPA binding to rat adenosine A1 receptor	11906291
Adenosine receptor A3	Ki	=	173.0	nM	6.76	Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor	11906291
Adenosine receptor A2a	Ki	=	336.0	nM	6.47	Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor	11906291

PubMed	DOI	Target Context	# Activities
11906291	10.1021/jm011049y	Adenosine receptor A1	1
11906291	10.1021/jm011049y	Adenosine receptor A2a	1
11906291	10.1021/jm011049y	Adenosine receptor A2b	1
11906291	10.1021/jm011049y	Adenosine receptor A3	1
11906291	10.1021/jm011049y	Adenosine receptors; A1 & A2b	1
11906291	10.1021/jm011049y	Adenosine A2 receptor	1
11906291	10.1021/jm011049y	Adenosine receptors; A2b & A3	1

Data from ChEMBL 36 via Core Engine