Compound Detail

CHEMBL605469

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CC(C)N(c1ccccc1)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL605469
Phase	Preclinical
Structure Type	MOL
InChI Key	FOQCCKILBKXEHH-XAUNWSGPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.4

MW (Da)

0.98

ALogP

HBA

HBD

116.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.05

EC50 2 meas. best 7.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	IC50	9.05	7.12	0.9	3
Adenosine A2 receptor CHEMBL2094257	EC50	7.88	7.88	13.2	1
Adenosine receptor A1 CHEMBL2304404	EC50	7.47	7.47	33.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	IC50	=	0.9	nM	9.05	Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by...	3351850
Adenosine A2 receptor	EC50	=	13.18	nM	7.88	Coronary arteries vasodilation at the Adenosine A2 receptor in langendorff guine...	2016707
Adenosine receptor A1	EC50	=	33.88	nM	7.47	Prolongation of the stimulus-QRS interval by 50% of the maximum response at the ...	2016707
Adenosine receptor A1	IC50	=	430.0	nM	6.37	Inhibition of photolabeling of 34 kDa polypeptide in adenosine A1 receptor	3351851
Adenosine receptor A1	IC50	=	1150.0	nM	5.94	Binding affinity towards adenosine A1 receptor of rat brain membranes with 1 M N...	3351850

PubMed	DOI	Target Context	# Activities
3351850	10.1021/jm00399a010	Adenosine receptor A1	2
2016707	10.1021/jm00108a014	Adenosine receptor A1	1
2016707	10.1021/jm00108a014	Adenosine A2 receptor	1
2016707	10.1021/jm00108a014	Adenosine receptors; A1 & A2	1
3351851	10.1021/jm00399a011	Adenosine receptor A1	1

Data from ChEMBL 36 via Core Engine