Compound Detail

CHEMBL2113554

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COc1ccccc1/C=C/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2113554
Phase	Preclinical
Structure Type	MOL
InChI Key	UIZTWNBTXHSAEQ-KQRZKYSNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.4

MW (Da)

0.14

ALogP

HBA

HBD

173.2

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.28

Ki 2 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	6.58	6.58	264.0	1
Adenosine receptor A2a CHEMBL302	Ki	6.42	6.42	384.0	1
Adenosine receptor A2a CHEMBL302	EC50	6.28	6.28	529.0	1
Adenosine receptor A1 CHEMBL318	EC50	5.71	5.71	1970.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	264.0	nM	6.58	Displacement of [3H]CHA from Adenosine A1 receptor of rat brain	7658444
Adenosine receptor A2a	Ki	=	384.0	nM	6.42	Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum	7658444
Adenosine receptor A2a	EC50	=	529.0	nM	6.28	Functional activity at Adenosine A2A receptor as vasorelaxation of rat aorta	7658444
Adenosine receptor A1	EC50	=	1970.0	nM	5.71	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