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Compound Detail

CHEMBL316545

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Cn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316545
Phase Preclinical
Structure Type MOL
InChI Key JNILKZBFDIKTIT-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
1.04
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N4O2
MW 300.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.05

Activity Summary

Ki 4 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL2304404
 Ki 7.39 7.39 41.0 2
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.92 5.92 1200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 41.0 nM 7.39 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234
Adenosine receptor A1 Ki = 41.0 nM 7.39 Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine ... 1548682
Adenosine A2 receptor Ki = 1200.0 nM 5.92 Binding affinity against adenosine A2 receptor in rat striatal membranes using N... 1501234
Adenosine A2 receptor Ki = 1200.0 nM 5.92 Binding affinity against adenosine A2 receptor using N-[3H]-ethyladenosin-5''-ur... 1548682

Literature References

PubMed DOI Target Context # Activities
1501234 10.1021/jm00094a022 Rattus norvegicus 27
1501234 10.1021/jm00094a022 Adenosine receptor A1 1
1501234 10.1021/jm00094a022 Adenosine A2 receptor 1
1501234 10.1021/jm00094a022 Adenosine receptors; A1 & A2 1
1548682 10.1021/jm00083a018 Adenosine receptor A1 1
1548682 10.1021/jm00083a018 Adenosine A2 receptor 1
1548682 10.1021/jm00083a018 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine