Compound Detail

CHEMBL2113484

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OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2113484
Phase	Preclinical
Structure Type	MOL
InChI Key	UBRRRMDHTZACMR-NVQRDWNXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.4

MW (Da)

0.48

ALogP

HBA

HBD

125.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 7.92

IC50 2 meas. best 6.16

EC50 1 meas. best 5.75

Kd 1 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	7.92	7.78	12.0	2
Adenosine receptor A3 CHEMBL256	Ki	7.26	7.26	54.6	1
Adenosine receptor A1 CHEMBL226	Ki	7.1	7.1	78.8	1
Adenosine A2 receptor CHEMBL2094117	Ki	6.38	6.36	420.0	2
Unchecked CHEMBL612545	Kd	6.3	6.3	500.0	1
Unchecked CHEMBL612545	IC50	6.16	6.16	700.0	1
Enterovirus A71 CHEMBL612436	EC50	5.75	5.75	1800.0	1
Adenosine receptor A2a CHEMBL251	Ki	5.69	5.69	2050.0	1
Adenosine receptor A2a CHEMBL251	IC50	4.69	4.69	20300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	12.0	nM	7.92	Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA	1433217
Adenosine receptor A1	Ki	=	23.0	nM	7.64	Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6...	2888894
Adenosine receptor A3	Ki	=	54.6	nM	7.26	Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cell...	34171656
Adenosine receptor A1	Ki	=	78.8	nM	7.1	Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell me...	34171656
Adenosine A2 receptor	Ki	=	420.0	nM	6.38	Binding affinity to A2 adenosine receptor in rat striatal membranes by [3H]NECA ...	2888894
Adenosine A2 receptor	Ki	=	455.0	nM	6.34	Affinity for adenosine A2 receptor at rat striatal membrane using 5 nM [3H]CGS-2...	1433217
Unchecked	Kd	=	500.0	nM	6.3	Binding affinity to Clostridioides difficile-specific DNA adenine methyltransfer...	36581322
Unchecked	IC50	=	700.0	nM	6.16	Inhibition of Clostridioides difficile-specific DNA adenine methyltransferase me...	36581322
Enterovirus A71	EC50	=	1800.0	nM	5.75	Antiviral activity against Enterovirus 71 infected in human RD cells assessed as...	26854380
Adenosine receptor A2a	Ki	=	2050.0	nM	5.69	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa...	34171656
Adenosine receptor A2a	IC50	=	20300.0	nM	4.69	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa...	34171656

PubMed	DOI	Target Context	# Activities
36581322	10.1021/acs.jmedchem.2c01789	Unchecked	5
34171656	10.1016/j.ejmech.2021.113607	Blood	4
1433217	10.1021/jm00100a020	Adenosine receptor A1	2
34171656	10.1016/j.ejmech.2021.113607	Adenosine receptor A2a	2
2888894	10.1021/jm00393a003	Mus musculus	2
1433217	10.1021/jm00100a020	Adenosine A2 receptor	2
2888894	10.1021/jm00393a003	Adenosine A2 receptor	1
2888894	10.1021/jm00393a003	Adenosine receptor A1	1
3012086	10.1021/jm00156a016	ADMET	1
3012086	10.1021/jm00156a016	Adenosine A2 receptor	1
26854380	10.1016/j.ejmech.2016.01.036	RD	1
26854380	10.1016/j.ejmech.2016.01.036	Enterovirus A71	1
26854380	10.1016/j.ejmech.2016.01.036	Unchecked	1
34171656	10.1016/j.ejmech.2021.113607	Adenosine receptor A3	1
1433217	10.1021/jm00100a020	Adenosine receptors; A1 & A2	1
34171656	10.1016/j.ejmech.2021.113607	Adenosine receptor A1	1
11063610	10.1021/jm000287a	Phosphoglycerate kinase	1

Data from ChEMBL 36 via Core Engine