Compound Detail

CHEMBL97753

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O=C(O)CCCC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL97753
Phase	Preclinical
Structure Type	MOL
InChI Key	JTVWWLKUEHXOQG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.8

MW (Da)

3.38

ALogP

HBA

HBD

122.6

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.94

IC50 1 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL302	Ki	8.94	8.94	1.1	1
Adenosine receptor A1 CHEMBL318	Ki	7.35	7.35	45.0	1
Adenosine receptor A3 CHEMBL256	Ki	7.09	7.09	81.3	1
Adenosine receptor A2b CHEMBL255	IC50	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	1.15	nM	8.94	Binding affinity was determined in radioligand binding assay at rat striatal Ade...	9667972
Adenosine receptor A1	Ki	=	45.0	nM	7.35	Binding affinity was determined in radioligand binding assay at rat brain adenos...	9667972
Adenosine receptor A3	Ki	=	81.3	nM	7.09	Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells...	9667972
Adenosine receptor A2b	IC50	=	1900.0	nM	5.72	Inhibition of 50 uM 5`-(N-ethylcarboxamido)adenosine induced cAMP production in ...	9667972

PubMed	DOI	Target Context	# Activities
9667972	10.1021/jm980094b	Unchecked	2
9667972	10.1021/jm980094b	Adenosine receptor A1	1
9667972	10.1021/jm980094b	Adenosine receptor A2a	1
9667972	10.1021/jm980094b	Adenosine receptor A3	1
9667972	10.1021/jm980094b	Adenosine receptor A2b	1

Data from ChEMBL 36 via Core Engine