Compound Detail

CHEMBL2181977

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Cc1ccc(-c2nc(NC(=O)Nc3ccc(F)cc3)c3nnn(Cc4ccccc4F)c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181977
Phase	Preclinical
Structure Type	MOL
InChI Key	XMKOEROSRMQYPX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.5

MW (Da)

5.17

ALogP

HBA

HBD

97.6

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.22

IC50 1 meas. best 6.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	8.22	8.22	6.0	1
Adenosine receptor A3 CHEMBL256	IC50	6.83	6.83	148.0	1
Adenosine receptor A1 CHEMBL226	Ki	6.37	6.37	430.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.09	5.09	8050.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	6.0	nM	8.22	Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp...	22468757
Adenosine receptor A3	IC50	=	148.0	nM	6.83	Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess...	22468757
Adenosine receptor A1	Ki	=	430.0	nM	6.37	Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ...	22468757
Adenosine receptor A2a	Ki	=	8050.0	nM	5.09	Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre...	22468757

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

Data from ChEMBL 36 via Core Engine