Compound Detail

CHEMBL2113473

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CCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2113473
Phase	Preclinical
Structure Type	MOL
InChI Key	OQQOFNMNLZCUPG-QYVSTXNMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

-0.77

ALogP

HBA

HBD

151.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 4.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine A2 receptor CHEMBL2094117	Ki	4.94	4.94	11500.0	1
Adenosine receptor A2a CHEMBL302	Ki	4.94	4.94	11500.0	1
Adenosine receptor A1 CHEMBL318	Ki	4.94	4.74	11400.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	11400.0	nM	4.94	Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortic...	8691477
Adenosine A2 receptor	Ki	=	11500.0	nM	4.94	Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membr...	8691477
Adenosine receptor A1	Ki	=	11400.0	nM	4.94	Binding affinity to adenosine A1 receptor in rat brain membranes by measuring di...	7707320
Adenosine receptor A2a	Ki	=	11500.0	nM	4.94	Binding affinity to adenosine A2A receptor in rat striatal membranes by measurin...	7707320
Adenosine receptor A1	Ki	=	45500.0	nM	4.34	Displacement of [3H]DPCPX (with GTP) from Adenosine A1 receptor of rat cortical ...	8691477

PubMed	DOI	Target Context	# Activities
8691477	10.1021/jm950267m	Adenosine receptor A1	3
8691477	10.1021/jm950267m	Adenosine A2 receptor	1
7707320	10.1021/jm00007a014	Adenosine receptor A1	1
7707320	10.1021/jm00007a014	Adenosine receptor A2a	1
7707320	10.1021/jm00007a014	Adenosine receptor A3	1

Data from ChEMBL 36 via Core Engine