Compound Detail

CHEMBL605866

Enter ChEMBL ID:

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

NC(=O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL605866
Phase	Preclinical
Structure Type	MOL
InChI Key	BLMHAOGGJQDPLX-TXDDJGQJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

280.2

MW (Da)

-2.49

ALogP

HBA

HBD

162.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.19

EC50 3 meas. best 8.33

IC50 1 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Canis familiaris CHEMBL373	EC50	8.33	8.33	4.7	1
2-oxoglutarate receptor 1 CHEMBL2325	Ki	7.19	7.19	64.0	1
P3 purinoceptor CHEMBL612413	Ki	7.19	7.19	64.0	1
Adenosine receptor A1 CHEMBL318	IC50	7.16	7.16	70.0	1
Adenosine receptor A1 CHEMBL318	Ki	7.14	7.14	72.6	1
Adenosine A2 receptor CHEMBL2094117	Ki	6.92	6.92	120.0	1
Adenosine receptor A3 CHEMBL3360	Ki	5.85	5.85	1410.0	1
Adenosine A2 receptor CHEMBL2094117	EC50	5.81	5.81	1560.0	1
Adenosylhomocysteinase CHEMBL2664	Ki	5.58	5.58	2600.0	1
Adenosine A2 receptor CHEMBL2094257	EC50	5.24	5.24	5700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Canis familiaris	EC50	=	4.7	nM	8.33	Coronary vasoactivity in dogs	3018244
P3 purinoceptor	Ki	=	64.0	nM	7.19	Binding activity was evaluated on P3 purinoceptor-like protein from rat brain me...	9667957
2-oxoglutarate receptor 1	Ki	=	64.0	nM	7.19	Binding activity of P3 purinoceptor-like protein (P3LP) using radioligand 40 nM ...	11170630
Adenosine receptor A1	IC50	=	70.0	nM	7.16	Potency against rat brain adenosine A1 receptor	3018244
Adenosine receptor A1	Ki	=	72.6	nM	7.14	Binding affinity for A1-adenosine receptor by the displacement of specific [3H]-...	8126704
Adenosine A2 receptor	Ki	=	120.0	nM	6.92	Binding affinity for A2-adenosine receptor by the displacement of specific [3H]-...	8126704
Adenosine receptor A3	Ki	=	1410.0	nM	5.85	Binding affinity for recombinant rat A3-adenosine receptor by the displacement o...	8126704
Adenosine A2 receptor	EC50	=	1560.0	nM	5.81	Potency against PC12 cell A2 adenosine receptor by adenylate cyclase activation	3018244
Adenosylhomocysteinase	Ki	=	2600.0	nM	5.58	Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.	8863793
Adenosine A2 receptor	EC50	=	5700.0	nM	5.24	Potency against human platelet A2 adenosine receptor	3018244

PubMed	DOI	Target Context	# Activities
7365748	10.1021/jm00177a021	Canis familiaris	12
8863793	10.1021/jm960313y	Adenosylhomocysteinase	3
7365748	10.1021/jm00177a021	Mus musculus	2
3018244	10.1021/jm00159a020	Adenosine A2 receptor	2
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
9667957	10.1021/jm9802822	P3 purinoceptor	1
3018244	10.1021/jm00159a020	Canis familiaris	1
3018244	10.1021/jm00159a020	Adenosine receptor A1	1
11170630	10.1021/jm000150k	2-oxoglutarate receptor 1	1

Data from ChEMBL 36 via Core Engine