Compound Detail

CHEMBL164321

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CCSC(=O)c1c(CC)nc(-c2ccccc2)c(C(=O)OCCF)c1CC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL164321
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHOWYLFZKMSPTC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

4.89

ALogP

HBA

HBD

56.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	8.38	8.38	4.2	1
Adenosine receptor A3 CHEMBL3360	Ki	6.22	6.22	600.0	1
Adenosine receptor A2a CHEMBL302	Ki	5.13	5.13	7330.0	1
Adenosine receptor A1 CHEMBL318	Ki	4.94	4.94	11500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	4.22	nM	8.38	Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor e...	10052977
Adenosine receptor A3	Ki	=	600.0	nM	6.22	Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stab...	10052977
Adenosine receptor A2a	Ki	=	7330.0	nM	5.13	Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal ...	10052977
Adenosine receptor A1	Ki	=	11500.0	nM	4.94	Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor i...	10052977

PubMed	DOI	Target Context	# Activities
10052977	10.1021/jm980550w	Adenosine receptor A3	3
10052977	10.1021/jm980550w	Unchecked	3
10052977	10.1021/jm980550w	Adenosine receptor A1	1
10052977	10.1021/jm980550w	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine