Compound Detail

CHEMBL2113469

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CC(C)CSC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2113469
Phase	Preclinical
Structure Type	MOL
InChI Key	APJGWOVLAUZJKU-NVQRDWNXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

2.19

ALogP

HBA

HBD

105.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.39

EC50 1 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	7.39	7.11	41.0	2
Adenosine receptor A1 CHEMBL318	EC50	6.72	6.72	189.0	1
Adenosine receptor A2a CHEMBL302	Ki	4.99	4.99	10300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	41.0	nM	7.39	Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical m...	9438026
Adenosine receptor A1	Ki	=	149.0	nM	6.83	Binding affinity against adenosine A1 receptor using [3H]DPCPX in rat cortical m...	9438026
Adenosine receptor A1	EC50	=	189.0	nM	6.72	Effective concentration for [35S]GTP-gamma-S, binding to adenosine A1 receptor i...	9438026
Adenosine receptor A2a	Ki	=	10300.0	nM	4.99	Binding affinity against Adenosine A2A receptor using [3H]-CGS- 21680 as the rad...	9438026

PubMed	DOI	Target Context	# Activities
9438026	10.1021/jm970508l	Adenosine receptor A1	4
9438026	10.1021/jm970508l	Adenosine receptor A2a	1

Data from ChEMBL 36 via Core Engine