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Compound Detail

CHEMBL2113449

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C#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 CHEMBL2113449
Phase Preclinical
Structure Type MOL
InChI Key WSLFXMBRRBTFCE-AEISUSGSSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
-1.85
ALogP
9
HBA
4
HBD
148.4
PSA (Ų)
0.48
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 C14H16N6O4
MW 332.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.29

Activity Summary

EC50 4 meas. best 6.78
Ki 4 meas. best 7.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.45 7.45 35.4 2
Adenosine A2 receptor
CHEMBL2094117
 Ki 7.24 7.24 57.8 1
Adenosine receptor A2a
CHEMBL302
 Ki 7.24 7.24 57.8 1
Adenosine receptor A1
CHEMBL318
 EC50 6.78 6.78 167.0 2
Adenosine A2 receptor
CHEMBL2094117
 EC50 6.36 6.36 440.0 1
Adenosine receptor A2a
CHEMBL302
 EC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 35.4 nM 7.45 Binding affinity against adenosine A1 receptor from rat brain using [3H]CHA as a... 7739005
Adenosine receptor A1 Ki = 35.4 nM 7.45 Affinity for adenosine A1 receptor assayed in a competition assay in rat brain u... 8201607
Adenosine receptor A2a Ki = 57.8 nM 7.24 Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS... 7739005
Adenosine A2 receptor Ki = 57.8 nM 7.24 Affinity for the adenosine A2 receptor was evaluated in a competition assay in r... 8201607
Adenosine receptor A1 EC50 = 167.0 nM 6.78 Functional activity against adenosine A1 receptor from rat atria. 7739005
Adenosine receptor A1 EC50 = 167.0 nM 6.78 Negative chronotropic activity via A1 Adenosine receptor was tested in spontaneo... 8201607
Adenosine receptor A2a EC50 = 440.0 nM 6.36 Functional activity against adenosine A2a receptor from rat aorta. 7739005
Adenosine A2 receptor EC50 = 440.0 nM 6.36 Negative chronotropic activity via A2 Adenosine receptor was tested monitoring v... 8201607

Literature References

PubMed DOI Target Context # Activities
7739005 10.1021/jm00009a007 Adenosine receptor A2a 3
7739005 10.1021/jm00009a007 Adenosine receptor A1 2
8201607 10.1021/jm00037a024 Adenosine receptor A1 2
8201607 10.1021/jm00037a024 Adenosine A2 receptor 2
7739005 10.1021/jm00009a007 ADMET 1
7739005 10.1021/jm00009a007 Adenosine receptors; A1 & A2a 1
8201607 10.1021/jm00037a024 Adenosine receptor A2a 1
8201607 10.1021/jm00037a024 Adenosine receptors; A1 & A2 1
8201607 10.1021/jm00037a024 ADMET 1

Data from ChEMBL 36 via Core Engine