Compound Detail

CHEMBL402574

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

C#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(C(=O)NC)C[C@H]34)c2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL402574
Phase	Preclinical
Structure Type	MOL
InChI Key	LUOMIGGBSDWMMY-QKWCYAJMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.9

MW (Da)

1.10

ALogP

HBA

HBD

125.2

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL1075269	Ki	9.07	9.07	0.8	1
Adenosine receptor A3 CHEMBL256	Ki	8.89	8.89	1.3	1
Adenosine receptor A1 CHEMBL3688	Ki	7.34	7.34	45.6	1
Adenosine receptor A1 CHEMBL226	Ki	6.76	6.76	174.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Ki	=	0.85	nM	9.07	Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide fr...	18424135
Adenosine receptor A3	Ki	=	1.3	nM	8.89	Displacement of radioligand from human adenosine A3 receptor expressed in CHO ce...	18424135
Adenosine receptor A1	Ki	=	45.6	nM	7.34	Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide f...	18424135
Adenosine receptor A1	Ki	=	174.0	nM	6.76	Displacement of radioligand from human adenosine A1 receptor expressed in CHO ce...	18424135

PubMed	DOI	Target Context	# Activities
18424135	10.1016/j.bmcl.2008.04.001	Adenosine receptor A1	2
18424135	10.1016/j.bmcl.2008.04.001	Adenosine receptor A3	2
18424135	10.1016/j.bmcl.2008.04.001	Adenosine receptor A2a	2
18424135	10.1016/j.bmcl.2008.04.001	Unchecked	1
18424135	10.1016/j.bmcl.2008.04.001	Adenosine receptors; A1 & A3	1

Data from ChEMBL 36 via Core Engine