Compound Detail

CHEMBL2205239

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Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2205239
Phase	Preclinical
Structure Type	MOL
InChI Key	QQVLEBJNJDLCJQ-KQYNXXCUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.2

MW (Da)

-1.76

ALogP

HBA

HBD

171.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL226	Ki	8.24	8.24	5.8	1
Adenosine receptor A3 CHEMBL256	Ki	6.67	6.67	216.0	1
Adenosine A2 receptor CHEMBL2094257	Ki	6.02	6.02	951.0	1
Adenosine transporter 1 CHEMBL2601	Ki	4.91	4.91	12300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	5.79	nM	8.24	Binding Assay: The affinities of selected Purine Derivatives for the adenosine A...	-
Adenosine receptor A3	Ki	=	216.0	nM	6.67	Binding Assay: The affinities of selected Purine Derivatives for the adenosine A...	-
Adenosine A2 receptor	Ki	=	951.0	nM	6.02	Binding Assay: The affinities of selected Purine Derivatives for the adenosine A...	-
Adenosine transporter 1	Ki	=	12300.0	nM	4.91	Compound was tested for inhibition of Adenosine transporter P2 type by using [2-...	10890161

PubMed	DOI	Target Context	# Activities
22925446	10.1016/j.bmc.2012.07.037	Oryctolagus cuniculus	5
10890161	10.1016/s0960-894x(00)00233-x	Adenosine transporter 1	1

Data from ChEMBL 36 via Core Engine