Compound Detail

CHEMBL133566

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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)c(I)c4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL133566
Phase	Preclinical
Structure Type	MOL
InChI Key	LOGOEBMHHXYBID-MOROJQBDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

525.3

MW (Da)

-0.01

ALogP

HBA

HBD

160.4

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H20IN7O4
MW	525.31
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	0.06

Activity Summary

Ki 12 meas. best 8.92

Kd 1 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A3 CHEMBL3360	Kd	9.0	9.0	1.0	1
Adenosine receptor A3 CHEMBL256	Ki	8.92	8.105	1.2	4
Adenosine receptor A3 CHEMBL3360	Ki	8.9	8.895	1.3	2
Adenosine receptor A1 CHEMBL318	Ki	8.47	7.99	3.4	3
Adenosine A2 receptor CHEMBL2094117	Ki	6.71	6.71	197.0	1
Adenosine receptor A2a CHEMBL302	Ki	6.71	6.71	197.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A3	Kd	=	1.0	nM	9.0	Binding affinity to rat adenosine A3 receptor measured by radioligand binding as...	35450351
Adenosine receptor A3	Ki	=	1.2	nM	8.92	Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells	11708915
Adenosine receptor A3	Ki	=	1.27	nM	8.9	Binding affinity for rat A3-adenosine receptor expressed in chinese hamster ovar...	8126704
Adenosine receptor A3	Ki	=	1.3	nM	8.89	Tested for the binding affinity of A3 receptor by displacing N6-[[125I]-4-amino-...	7932588
Adenosine receptor A3	Ki	=	1.5	nM	8.82	Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membra...	9703464
Adenosine receptor A3	Ki	=	2.1	nM	8.68	Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-...	11708915
Adenosine receptor A1	Ki	=	3.4	nM	8.47	Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat...	9703464
Adenosine receptor A1	Ki	=	18.0	nM	7.75	Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-...	8126704
Adenosine receptor A1	Ki	=	18.0	nM	7.75	Tested for the binding affinity of A1 receptor by displacing the [3H]-PIA in rat...	7932588
Adenosine receptor A2a	Ki	=	197.0	nM	6.71	Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 f...	9703464
Adenosine A2 receptor	Ki	=	197.0	nM	6.71	Binding affinity for A2-adenosine receptor by the displacement of specific [3H]-...	8126704
Adenosine receptor A2a	Ki	=	197.0	nM	6.71	Tested for the binding affinity of A2a receptor by displacing the [3H]-CGS- 2168...	7932588
Adenosine receptor A3	Ki	=	1000.0	nM	6.0	Binding affinity to human adenosine A3 receptor measured by radioligand binding ...	35450351

Literature References

PubMed	DOI	Target Context	# Activities
11708915	10.1021/jm010232o	Adenosine receptor A3	2
35450351	10.1021/acsmedchemlett.1c00685	Adenosine receptor A3	2
9703464	10.1021/jm980093j	Adenosine receptor A1	1
9703464	10.1021/jm980093j	Adenosine receptor A2a	1
9703464	10.1021/jm980093j	Adenosine receptor A3	1
8126704	10.1021/jm00031a014	Adenosine receptor A1	1
8126704	10.1021/jm00031a014	Adenosine A2 receptor	1
8126704	10.1021/jm00031a014	Adenosine receptor A3	1
8126704	10.1021/jm00031a014	Adenosine receptors; A1 & A3	1
8126704	10.1021/jm00031a014	Unchecked	1
7932588	10.1021/jm00047a018	Adenosine receptor A1	1
7932588	10.1021/jm00047a018	Adenosine receptor A2a	1
7932588	10.1021/jm00047a018	Adenosine receptor A3	1
7932588	10.1021/jm00047a018	Adenosine receptors; A1 & A3	1
7932588	10.1021/jm00047a018	Adenosine receptor A2a and A3	1

Data from ChEMBL 36 via Core Engine