Compound Detail

CHEMBL2113555

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Nc1nc(N/N=C/C=C/c2ccco2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2113555
Phase	Preclinical
Structure Type	MOL
InChI Key	WXRDMKRQDSHLPI-RNRNVXBSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.4

MW (Da)

-0.28

ALogP

HBA

HBD

177.1

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.1

Ki 2 meas. best 7.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A2a CHEMBL302	Ki	7.08	7.08	83.0	1
Adenosine receptor A2a CHEMBL302	EC50	6.1	6.1	800.0	1
Adenosine receptor A1 CHEMBL318	Ki	5.78	5.78	1670.0	1
Adenosine receptor A1 CHEMBL318	EC50	5.36	5.36	4340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A2a	Ki	=	83.0	nM	7.08	Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum	7658444
Adenosine receptor A2a	EC50	=	800.0	nM	6.1	Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta	7658444
Adenosine receptor A1	Ki	=	1670.0	nM	5.78	Displacement of [3H]CHA from Adenosine A1 receptor of rat brain	7658444
Adenosine receptor A1	EC50	=	4340.0	nM	5.36	Activity at Adenosine A1 receptor of rat atria	7658444

PubMed	DOI	Target Context	# Activities
7658444	10.1021/jm00018a017	Adenosine receptor A1	2
7658444	10.1021/jm00018a017	Adenosine receptor A2a	2
7658444	10.1021/jm00018a017	Adenosine receptors; A1 & A2a	1

Data from ChEMBL 36 via Core Engine