Compound Detail

CHEMBL3770679

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CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4OCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3770679
Phase	Preclinical
Structure Type	MOL
InChI Key	LNEKDIPCQNTTNX-FUWISXPPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

482.5

MW (Da)

1.13

ALogP

HBA

HBD

143.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.0

IC50 2 meas. best 10.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL226	IC50	10.53	10.53	0.0	1
Adenosine receptor A3 CHEMBL256	IC50	6.57	6.57	269.1	1
Adenosine receptor A1 CHEMBL226	EC50	6.0	6.0	1000.0	1
Adenosine receptor A2a CHEMBL251	EC50	4.8	4.8	15848.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	IC50	=	0.02951	nM	10.53	Agonist activity at human Adenosine A1 receptor transfected in CHO-K1 cells asse...	26756468
Adenosine receptor A3	IC50	=	269.15	nM	6.57	Agonist activity at human Adenosine A3 receptor transfected in CHO-K1 cells asse...	26756468
Adenosine receptor A1	EC50	=	1000.0	nM	6.0	Agonist activity at human Adenosine A1 receptor expressed in yeast cells coexpre...	26756468
Adenosine receptor A2a	EC50	=	15848.93	nM	4.8	Agonist activity at human Adenosine A2A receptor expressed in yeast cells coexpr...	26756468

PubMed	DOI	Target Context	# Activities
26756468	10.1021/acs.jmedchem.5b01402	Adenosine receptor A1	6
26756468	10.1021/acs.jmedchem.5b01402	Adenosine receptor A2a	4
26756468	10.1021/acs.jmedchem.5b01402	Adenosine receptor A2b	4
26756468	10.1021/acs.jmedchem.5b01402	Adenosine receptor A3	2

Data from ChEMBL 36 via Core Engine