Compound Detail

CHEMBL96041

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CC(C)(C)OC(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL96041
Phase	Preclinical
Structure Type	MOL
InChI Key	HMWLVWDNIQJWLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.8

MW (Da)

4.54

ALogP

HBA

HBD

94.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.08

IC50 1 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	7.08	7.08	82.5	1
Adenosine receptor A2a CHEMBL302	Ki	7.04	7.04	92.0	1
Adenosine receptor A1 CHEMBL318	Ki	6.72	6.72	190.0	1
Adenosine receptor A2b CHEMBL255	IC50	5.62	5.62	2410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	82.5	nM	7.08	In vitro binding affinity at human Adenosine A3 receptor from HEK293 cells by [1...	8863790
Adenosine receptor A2a	Ki	=	92.0	nM	7.04	Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membr...	8863790
Adenosine receptor A1	Ki	=	190.0	nM	6.72	Displacement of [3H]-(R)-PIA from Adenosine A1 receptor of rat cerebral cortex m...	8863790
Adenosine receptor A2b	IC50	=	2410.0	nM	5.62	Inhibition of 50 uM 5`-(N-ethylcarboxamido)adenosine induced cAMP production in ...	9667972

PubMed	DOI	Target Context	# Activities
8863790	10.1021/jm960482i	Unchecked	2
9667972	10.1021/jm980094b	Adenosine receptor A2b	2
8863790	10.1021/jm960482i	Adenosine receptor A1	1
8863790	10.1021/jm960482i	Adenosine receptor A2a	1
8863790	10.1021/jm960482i	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine