Compound Detail

CHEMBL2181965

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CCCN1C(=O)N2CCN=C2c2[nH]c(-c3ccc(Br)cc3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181965
Phase	Preclinical
Structure Type	MOL
InChI Key	GYGNZJDWTHECQT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.2

MW (Da)

3.25

ALogP

HBA

HBD

64.6

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.7

IC50 1 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	9.7	9.7	0.2	1
Adenosine receptor A3 CHEMBL256	IC50	6.57	6.57	270.0	1
Adenosine receptor A2a CHEMBL251	Ki	6.33	6.33	470.0	1
Adenosine receptor A1 CHEMBL226	Ki	5.75	5.75	1800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	0.2	nM	9.7	Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp...	22468757
Adenosine receptor A3	IC50	=	270.0	nM	6.57	Antagonist activity at human adenosine A3 receptor expressed in CHO cells by [S3...	22468757
Adenosine receptor A2a	Ki	=	470.0	nM	6.33	Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre...	22468757
Adenosine receptor A1	Ki	=	1800.0	nM	5.75	Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ...	22468757

PubMed	DOI	Target Context	# Activities
22468757	10.1021/jm300087j	Adenosine receptor A3	2
22468757	10.1021/jm300087j	Adenosine receptors; A1 & A3	1
22468757	10.1021/jm300087j	Unchecked	1
22468757	10.1021/jm300087j	Adenosine receptor A1	1
22468757	10.1021/jm300087j	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine