Compound Detail

CHEMBL422184

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CCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCCCF

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL422184
Phase	Preclinical
Structure Type	MOL
InChI Key	PCKXPIQJKLNHMF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.6

MW (Da)

5.67

ALogP

HBA

HBD

56.3

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	8.02	8.02	9.7	1
Adenosine receptor A3 CHEMBL3360	Ki	6.29	6.29	512.0	1
Adenosine receptor A1 CHEMBL318	Ki	5.22	5.22	6050.0	1
Adenosine receptor A2a CHEMBL302	Ki	5.01	5.01	9670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	9.67	nM	8.02	Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor e...	10052977
Adenosine receptor A3	Ki	=	512.0	nM	6.29	Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stab...	10052977
Adenosine receptor A1	Ki	=	6050.0	nM	5.22	Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor i...	10052977
Adenosine receptor A2a	Ki	=	9670.0	nM	5.01	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