Compound Detail

CHEMBL2113427

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CSC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2113427
Phase	Preclinical
Structure Type	MOL
InChI Key	JBMSQHIEOLTFNX-SCFUHWHPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.4

MW (Da)

2.03

ALogP

HBA

HBD

105.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.06

EC50 1 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL256	Ki	8.06	8.06	8.8	1
Adenosine receptor A3 CHEMBL256	EC50	7.57	7.57	27.0	1
Adenosine receptor A1 CHEMBL318	Ki	6.21	6.21	610.0	1
Adenosine receptor A2a CHEMBL302	Ki	5.74	5.74	1825.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	8.78	nM	8.06	Binding affinity at human Adenosine A3 receptor expressed in HEK 293 cells by [1...	10212125
Adenosine receptor A3	EC50	=	27.0	nM	7.57	Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human ad...	10212125
Adenosine receptor A1	Ki	=	610.0	nM	6.21	Displacement of [3H]DPCPX from rat cortical membranes Adenosine A1 receptor	10212125
Adenosine receptor A2a	Ki	=	1825.0	nM	5.74	Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal memb...	10212125

PubMed	DOI	Target Context	# Activities
10212125	10.1021/jm981090+	Adenosine receptor A3	5
10212125	10.1021/jm981090+	Adenosine receptor A1	1
10212125	10.1021/jm981090+	Adenosine receptor A2a	1
10212125	10.1021/jm981090+	Adenosine receptors; A1 & A3	1

Data from ChEMBL 36 via Core Engine