Compound Detail

CHEMBL2113406

Enter ChEMBL ID:

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

OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2113406
Phase	Preclinical
Structure Type	MOL
InChI Key	QNQVVNSRYWTXJV-WVSUBDOOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.4

MW (Da)

0.87

ALogP

HBA

HBD

125.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.12

IC50 2 meas. best 5.8

EC50 1 meas. best 7.26

Kd 1 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenosine receptor A1 CHEMBL318	Ki	8.12	7.96	7.5	2
Adenosine receptor A3 CHEMBL256	Ki	7.48	7.48	32.9	1
Adenosine receptor A3 CHEMBL256	EC50	7.26	7.26	54.3	1
Adenosine receptor A1 CHEMBL226	Ki	6.06	6.06	864.0	1
Adenosine A2 receptor CHEMBL2094117	Ki	5.91	5.615	1230.0	2
Unchecked CHEMBL612545	IC50	5.8	5.8	1600.0	1
Unchecked CHEMBL612545	Kd	5.8	5.8	1600.0	1
Adenosine receptor A2a CHEMBL251	IC50	4.13	4.13	74100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenosine receptor A1	Ki	=	7.5	nM	8.12	Affinity for adenosine A1 receptor at rat cortical receptors using 1 nM [3H]PIA	1433217
Adenosine receptor A1	Ki	=	15.9	nM	7.8	Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6...	2888894
Adenosine receptor A3	Ki	=	32.9	nM	7.48	Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cell...	34171656
Adenosine receptor A3	EC50	=	54.3	nM	7.26	Agonist activity at human adenosine A3 receptor transfected in CHO cells assesse...	34171656
Adenosine receptor A1	Ki	=	864.0	nM	6.06	Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell me...	34171656
Adenosine A2 receptor	Ki	=	1230.0	nM	5.91	Binding affinity to A2 adenosine receptor in rat striatal membranes by [3H]NECA ...	2888894
Unchecked	IC50	=	1600.0	nM	5.8	Inhibition of Clostridioides difficile-specific DNA adenine methyltransferase me...	36581322
Unchecked	Kd	=	1600.0	nM	5.8	Binding affinity to Clostridioides difficile-specific DNA adenine methyltransfer...	36581322
Adenosine A2 receptor	Ki	=	4750.0	nM	5.32	Affinity for adenosine A2 receptor at rat striatal membrane using 5 nM [3H]CGS-2...	1433217
Adenosine receptor A2a	IC50	=	74100.0	nM	4.13	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	Adenosine receptor A3	4
3012086	10.1021/jm00156a016	Adenosine A2 receptor	3
1433217	10.1021/jm00100a020	Adenosine A2 receptor	2
34171656	10.1016/j.ejmech.2021.113607	Blood	2
34171656	10.1016/j.ejmech.2021.113607	Adenosine receptor A2a	2
2888894	10.1021/jm00393a003	Mus musculus	2
1433217	10.1021/jm00100a020	Adenosine receptor A1	2
3012086	10.1021/jm00156a016	ADMET	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
2888894	10.1021/jm00393a003	Adenosine A2 receptor	1
2888894	10.1021/jm00393a003	Adenosine receptor A1	1
34171656	10.1016/j.ejmech.2021.113607	Adenosine receptor A1	1
1433217	10.1021/jm00100a020	Adenosine receptors; A1 & A2	1
34171656	10.1016/j.ejmech.2021.113607	Adenosine receptor A2b	1

Data from ChEMBL 36 via Core Engine