Compound Detail

CHEMBL156178

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CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3O)[nH]c2n(CCC)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL156178
Phase	Preclinical
Structure Type	MOL
InChI Key	WUVZVUXLLQCNSO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.4

MW (Da)

1.54

ALogP

HBA

HBD

139.4

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2b CHEMBL255	Ki	6.73	6.73	188.0	1
Adenosine receptor A1 CHEMBL318	Ki	6.12	6.12	757.0	1
Adenosine A2 receptor CHEMBL2094257	Ki	5.7	5.7	2000.0	1
Adenosine receptor A2a CHEMBL302	Ki	5.57	5.57	2720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2b	Ki	=	188.0	nM	6.73	Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, usin...	12014951
Adenosine receptor A1	Ki	=	757.0	nM	6.12	Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in H...	12014951
Adenosine A2 receptor	Ki	=	2000.0	nM	5.7	Inhibition of 5'-(N-ethylcarbamoyl)adenosine-elicited stimulation of adenylate c...	3346878
Adenosine receptor A2a	Ki	=	2720.0	nM	5.57	Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.	12014951

PubMed	DOI	Target Context	# Activities
3346878	10.1021/jm00398a020	Adenosine A2 receptor	2
12014951	10.1021/jm0104318	Adenosine receptor A2b	1
12014951	10.1021/jm0104318	Adenosine receptor A1	1
12014951	10.1021/jm0104318	Adenosine receptor A2a	1
3346878	10.1021/jm00398a020	Adenosine receptor A1	1
3346878	10.1021/jm00398a020	No relevant target	1
3346878	10.1021/jm00398a020	Adenosine receptors; A1 & A2	1

Data from ChEMBL 36 via Core Engine