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Compound Detail

CHEMBL160369

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CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL160369
Phase Preclinical
Structure Type MOL
InChI Key QXHRGKKEMOXVOR-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
2.75
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.92
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 C17H26N4O2
MW 318.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.88

Activity Summary

Ki 10 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 9.52 8.9825 0.3 4
Adenosine receptor A1
CHEMBL226
 Ki 8.6 8.6 2.5 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.92 6.7 120.0 3
Adenosine A2 receptor
CHEMBL2094257
 Ki 6.72 6.72 190.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.3 nM 9.52 Binding affinity against adenosine A1 receptor in rat cortex by the displacement... 2016719
Adenosine receptor A1 Ki = 1.3 nM 8.89 Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1... 2724296
Adenosine receptor A1 Ki = 1.5 nM 8.82 Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 ... 2724296
Adenosine receptor A1 Ki = 1.995 nM 8.7 Evaluated for binding affinity against Adenosine A1 receptor 1542091
Adenosine receptor A1 Ki = 2.5 nM 8.6 Antagonist activity against adenosine A1 receptor in human platelets 1694546
Adenosine A2 receptor Ki = 120.0 nM 6.92 Antagonistic activity against adenosine A2 receptor in rat adipocytes 1694546
Adenosine A2 receptor Ki = 190.0 nM 6.72 Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla... 2724296
Adenosine A2 receptor Ki = 190.0 nM 6.72 Inhibition of 5'-(N-ethylcarbamoyl)adenosine-elicited stimulation of adenylate c... 3346878
Adenosine A2 receptor Ki = 210.0 nM 6.68 Inhibition of the stimulation by 5'-(N-ethylcarbamoyl) adenosine of adenyl cycla... 2724296
Adenosine A2 receptor Ki = 320.0 nM 6.5 Binding affinity against adenosine A2 receptor in rat striatum by the displaceme... 2016719

Literature References

PubMed DOI Target Context # Activities
2016719 10.1021/jm00108a029 Adenosine A2 receptor 2
2724296 10.1021/jm00126a014 Adenosine receptor A1 2
2724296 10.1021/jm00126a014 Adenosine A2 receptor 2
3346878 10.1021/jm00398a020 Adenosine A2 receptor 2
2016719 10.1021/jm00108a029 Adenosine receptor A1 1
1542091 10.1021/jm00082a003 Adenosine receptor A1 1
3346878 10.1021/jm00398a020 Adenosine receptor A1 1
3346878 10.1021/jm00398a020 No relevant target 1
3346878 10.1021/jm00398a020 Adenosine receptors; A1 & A2 1
1694546 10.1021/jm00169a012 Adenosine receptor A1 1
1694546 10.1021/jm00169a012 Adenosine A2 receptor 1

Data from ChEMBL 36 via Core Engine