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Compound Detail

CHEMBL410873

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CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410873
Phase Preclinical
Structure Type MOL
InChI Key FDEACFAXFCKCHZ-MOROJQBDSA-N
5
Targets
21
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
-0.29
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N6O4
MW 388.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.47

Activity Summary

Ki 16 meas. best 8.66
EC50 4 meas. best 6.98
IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 8.66 8.4667 2.2 3
Adenosine receptor A2a
CHEMBL302
 Ki 8.66 8.66 2.2 3
Adenosine A2 receptor
CHEMBL2094257
 Ki 8.24 8.24 5.7 1
Adenosine receptor A3
CHEMBL3360
 Ki 7.59 7.59 25.6 1
Adenosine receptor A1
CHEMBL318
 Ki 7.36 6.7313 43.9 8
Adenosine A2 receptor
CHEMBL2094257
 EC50 6.98 6.98 105.0 1
Adenosine A2 receptor
CHEMBL2094117
 EC50 6.22 6.22 596.0 1
Adenosine receptor A2a
CHEMBL302
 EC50 6.22 6.22 596.0 2
Adenosine receptor A1
CHEMBL318
 IC50 5.36 5.36 4380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 2.2 nM 8.66 Displacement of [3H]-CGS- 51680 from Adenosine A2A receptor of rat striatum. 8863798
Adenosine receptor A2a Ki = 2.2 nM 8.66 Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS... 7739005
Adenosine A2 receptor Ki = 2.2 nM 8.66 Affinity for the adenosine A2 receptor was evaluated in a competition assay in r... 8201607
Adenosine receptor A2a Ki = 2.2 nM 8.66 Binding affinity to adenosine A2A receptor in rat striatal membranes by measurin... 7707320
Adenosine A2 receptor Ki = 3.8 nM 8.42 Binding affinity against adenosine A2 receptor from rat striatal membranes with ... 1619615
Adenosine A2 receptor Ki = 4.8 nM 8.32 Binding affinity against adenosine A2 receptor from rat striatum using [3H]NECA ... 1495019
Adenosine A2 receptor Ki = 5.7 nM 8.24 Binding affinity against adenosine A2 receptor from human platelet membranes usi... 1619615
Adenosine receptor A3 Ki = 25.6 nM 7.59 Binding affinity determined by displacement of specific binding of [125I]N-(4-am... 7707320
Adenosine receptor A1 Ki = 43.9 nM 7.36 Binding affinity against adenosine A1 receptors from rat brain membranes using [... 1619615
Adenosine A2 receptor EC50 = 105.0 nM 6.98 Maximal NECA stimulation of adenylate cyclase via adenosine A2 receptor in human... 1619615
Adenosine receptor A1 Ki = 130.0 nM 6.89 Binding affinity to adenosine A1 receptor in rat brain membranes by measuring di... 7707320
Adenosine receptor A1 Ki = 130.0 nM 6.89 Displacement of [3H]CHA from Adenosine A1 receptor of rat brain 8863798
Adenosine receptor A1 Ki = 130.0 nM 6.89 Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a... 7739005
Adenosine receptor A1 Ki = 130.0 nM 6.89 Affinity for adenosine A1 receptor assayed in a competition assay in rat brain u... 8201607
Adenosine receptor A1 Ki = 136.0 nM 6.87 Binding affinity against high affinity component of adenosine A1 receptors from ... 1619615
Adenosine receptor A1 Ki = 276.0 nM 6.56 Binding affinity against adenosine A1 receptor from rat brain membranes using [3... 1495019
Adenosine receptor A2a EC50 = 596.0 nM 6.22 Vasorelaxation as Adenosine A2A receptor activity in rat aorta 8863798
Adenosine A2 receptor EC50 = 596.0 nM 6.22 Negative chronotropic activity via A2 Adenosine receptor was tested monitoring v... 8201607
Adenosine receptor A2a EC50 = 596.0 nM 6.22 Functional activity against adenosine A2a receptor from rat aorta. 7739005
Adenosine receptor A1 Ki = 3160.0 nM 5.5 Binding affinity against low affinity component of adenosine A1 receptors from r... 1619615

Literature References

PubMed DOI Target Context # Activities
1619615 10.1021/jm00091a003 Adenosine receptor A1 4
1619615 10.1021/jm00091a003 Adenosine A2 receptor 4
8863798 10.1021/jm960376g Adenosine receptor A2a 3
7739005 10.1021/jm00009a007 Adenosine receptor A2a 3
8863798 10.1021/jm960376g Adenosine receptor A1 2
7739005 10.1021/jm00009a007 Adenosine receptor A1 2
1495019 10.1021/jm00093a022 Rattus norvegicus 2
1619615 10.1021/jm00091a003 Adenosine receptors; A1 & A2 2
8201607 10.1021/jm00037a024 Adenosine receptor A1 2
8201607 10.1021/jm00037a024 Adenosine A2 receptor 2
7707320 10.1021/jm00007a014 Adenosine receptor A3 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
8201607 10.1021/jm00037a024 ADMET 1
8201607 10.1021/jm00037a024 Adenosine receptors; A1 & A2 1
8201607 10.1021/jm00037a024 Adenosine receptor A2a 1
1619615 10.1021/jm00091a003 Unchecked 1
7739005 10.1021/jm00009a007 Adenosine receptors; A1 & A2a 1
7739005 10.1021/jm00009a007 ADMET 1

Data from ChEMBL 36 via Core Engine