Compound Detail

CHEMBL164210

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CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCCF

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL164210
Phase	Preclinical
Structure Type	MOL
InChI Key	JXBGFOUKACFCGJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.6

MW (Da)

5.67

ALogP

HBA

HBD

56.3

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	7.22	7.22	59.9	1
Adenosine receptor A3 CHEMBL3360	Ki	6.05	6.05	900.0	1
Adenosine receptor A1 CHEMBL318	Ki	5.09	5.09	8090.0	1
Adenosine receptor A2a CHEMBL302	Ki	4.56	4.56	27400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	59.9	nM	7.22	Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor e...	10052977
Adenosine receptor A3	Ki	=	900.0	nM	6.05	Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stab...	10052977
Adenosine receptor A1	Ki	=	8090.0	nM	5.09	Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor i...	10052977
Adenosine receptor A2a	Ki	=	27400.0	nM	4.56	Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal ...	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