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Compound Detail

CHEMBL2113496

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

Basic Information

ChEMBL ID CHEMBL2113496
Phase Preclinical
Structure Type MOL
InChI Key NVGGIHKSKVAPEY-XKLVTHTNSA-N
4
Targets
15
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
0.34
ALogP
9
HBA
4
HBD
139.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25N5O4
MW 375.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.17

Activity Summary

Ki 13 meas. best 8.21
EC50 1 meas. best 6.17
IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 8.21 8.1075 6.1 4
Adenosine receptor A1
CHEMBL318
 Ki 7.71 6.94 19.6 7
Adenosine receptor A2a
CHEMBL251
 Ki 7.5 7.5 31.8 1
Adenosine A2 receptor
CHEMBL2094257
 Ki 7.4 7.4 39.9 1
Adenosine A2 receptor
CHEMBL2094257
 EC50 6.17 6.17 681.0 1
Adenosine receptor A1
CHEMBL318
 IC50 5.54 5.54 2910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 6.1 nM 8.21 Binding affinity against adenosine A2 receptor from rat striatum using [3H]NECA ... 1495019
Adenosine A2 receptor Ki = 6.3 nM 8.2 Binding affinity against adenosine A2 receptor from rat striatal membranes with ... 1619615
Adenosine A2 receptor Ki = 7.9 nM 8.1 Inhibition of [3H]NECA binding to adenosine A2 receptor from rat striatal membra... 1613750
Adenosine A2 receptor Ki = 12.1 nM 7.92 Binding affinity against adenosine A2 receptor in rat striatal membranes using [... 1732541
Adenosine receptor A1 Ki = 19.6 nM 7.71 Binding affinity against high affinity component of adenosine A1 receptors from ... 1619615
Adenosine receptor A1 Ki = 25.2 nM 7.6 Binding affinity against adenosine A1 receptors from rat brain membranes using [... 1619615
Adenosine receptor A2a Ki = 31.8 nM 7.5 Displacement of [3H]-CGS2168 from human recombinant adenosine A2A receptor 26356532
Adenosine A2 receptor Ki = 39.9 nM 7.4 Binding affinity against adenosine A2 receptor from human platelet membranes usi... 1619615
Adenosine receptor A1 Ki = 117.0 nM 6.93 Binding affinity against adenosine A1 receptor from rat brain membranes using [3... 1495019
Adenosine receptor A1 Ki = 133.0 nM 6.88 Inhibition of [3H]CHA binding to adenosine A1 receptor from rat brain membranes 1613750
Adenosine receptor A1 Ki = 202.0 nM 6.7 Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]... 1732541
Adenosine receptor A1 Ki = 211.0 nM 6.68 Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... 1738138
Adenosine A2 receptor EC50 = 681.0 nM 6.17 Maximal NECA stimulation of adenylate cyclase via adenosine A2 receptor in human... 1619615
Adenosine receptor A1 Ki = 823.0 nM 6.08 Binding affinity against low affinity component of adenosine A1 receptors from r... 1619615
Adenosine receptor A1 IC50 = 2910.0 nM 5.54 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 A2 receptor 4
1619615 10.1021/jm00091a003 Adenosine receptor A1 4
1619615 10.1021/jm00091a003 Adenosine receptors; A1 & A2 2
1495019 10.1021/jm00093a022 Rattus norvegicus 2
1613750 10.1021/jm00090a017 Rattus norvegicus 2
1732541 10.1021/jm00080a007 Rattus norvegicus 2
26356532 10.1021/acs.jmedchem.5b00828 Adenosine receptor A2a 1
1495019 10.1021/jm00093a022 Adenosine receptors; A1 & A2 1
1495019 10.1021/jm00093a022 Adenosine A2 receptor 1
1495019 10.1021/jm00093a022 Adenosine receptor A1 1
1732541 10.1021/jm00080a007 Adenosine receptors; A1 & A2 1
1732541 10.1021/jm00080a007 Adenosine A2 receptor 1
1732541 10.1021/jm00080a007 Adenosine receptor A1 1
1613750 10.1021/jm00090a017 Adenosine receptors; A1 & A2 1
1613750 10.1021/jm00090a017 Adenosine A2 receptor 1
1613750 10.1021/jm00090a017 Adenosine receptor A1 1
1738138 10.1021/jm00081a001 Adenosine receptors; A1 & A2 1
1738138 10.1021/jm00081a001 Adenosine A2 receptor 1
1738138 10.1021/jm00081a001 Adenosine receptor A1 1
1619615 10.1021/jm00091a003 Unchecked 1

Data from ChEMBL 36 via Core Engine