Compound Detail

CHEMBL304179

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Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL304179
Phase	Preclinical
Structure Type	MOL
InChI Key	OHEMBWZZEKCBAS-UUOKFMHZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

287.2

MW (Da)

-2.18

ALogP

HBA

HBD

176.9

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.7

Ki 3 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine kinase CHEMBL3589	Ki	6.52	5.88	300.0	3
Adenosine kinase CHEMBL2384	IC50	5.7	5.7	2000.0	2
Adenosine kinase CHEMBL3589	IC50	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine kinase	Ki	=	300.0	nM	6.52	Binding affinity towards adenosine kinase	3351857
Adenosine kinase	IC50	=	2000.0	nM	5.7	In vitro inhibition of Adenosine kinase (AK)	11405650
Adenosine kinase	IC50	=	2000.0	nM	5.7	In vitro inhibition of Adenosine kinase of rat brain cytosol.	11549437
Adenosine kinase	Ki	=	2500.0	nM	5.6	Inhibition of rabbit liver adenosine kinase	3351857
Adenosine kinase	Ki	=	3000.0	nM	5.52	Inhibition of adenosine kinase from undialyzed W1-L2 lysate (0-50 uM)	3351857
Adenosine kinase	IC50	=	26000.0	nM	4.58	Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma...	11405650

PubMed	DOI	Target Context	# Activities
3351857	10.1021/jm00399a017	Adenosine kinase	3
11405650	10.1021/jm000314x	Adenosine kinase	2
11549437	10.1016/s0960-894x(01)00454-1	Adenosine kinase	1
3351857	10.1021/jm00399a017	L1210	1
3351857	10.1021/jm00399a017	Unchecked	1

Data from ChEMBL 36 via Core Engine