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Compound Detail

CHEMBL2113510

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CCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113510
Phase Preclinical
Structure Type MOL
InChI Key LZDOYNUYPGJBBG-PMXXHBEXSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
-0.83
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19N5O4
MW 333.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.19

Activity Summary

Ki 7 meas. best 8.14
EC50 1 meas. best 6.9
IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094257
 Ki 8.14 8.14 7.3 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 8.12 7.955 7.5 2
Adenosine receptor A1
CHEMBL318
 Ki 7.8 7.0875 16.0 4
Adenosine A2 receptor
CHEMBL2094257
 EC50 6.9 6.9 127.0 1
Adenosine receptor A1
CHEMBL318
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 7.3 nM 8.14 Binding affinity against adenosine A2 receptor from human platelet membranes usi... 1619615
Adenosine A2 receptor Ki = 7.5 nM 8.12 Binding affinity against adenosine A2 receptor in rat striatal membranes using [... 1732541
Adenosine receptor A1 Ki = 16.0 nM 7.8 Binding affinity against high affinity component of adenosine A1 receptors from ... 1619615
Adenosine A2 receptor Ki = 16.4 nM 7.79 Binding affinity against adenosine A2 receptor from rat striatal membranes with ... 1619615
Adenosine receptor A1 Ki = 21.5 nM 7.67 Binding affinity against adenosine A1 receptors from rat brain membranes using [... 1619615
Adenosine A2 receptor EC50 = 127.0 nM 6.9 Maximal NECA stimulation of adenylate cyclase via adenosine A2 receptor in human... 1619615
Adenosine receptor A1 Ki = 154.0 nM 6.81 Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]... 1732541
Adenosine receptor A1 Ki = 849.0 nM 6.07 Binding affinity against low affinity component of adenosine A1 receptors from r... 1619615
Adenosine receptor A1 IC50 = 3000.0 nM 5.52 Inhibition of adenylate cyclase via adenosine A1 receptors in rat fat cell membr... 1619615

Literature References

PubMed DOI Target Context # Activities
1619615 10.1021/jm00091a003 Adenosine receptor A1 4
1619615 10.1021/jm00091a003 Adenosine A2 receptor 4
1619615 10.1021/jm00091a003 Adenosine receptors; A1 & A2 2
1732541 10.1021/jm00080a007 Rattus norvegicus 2
1619615 10.1021/jm00091a003 Unchecked 1
1732541 10.1021/jm00080a007 Adenosine receptor A1 1
1732541 10.1021/jm00080a007 Adenosine A2 receptor 1
1732541 10.1021/jm00080a007 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine