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Compound Detail

CHEMBL283908

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CCCn1c(=O)c2nc(/C=C/c3ccccc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283908
Phase Preclinical
Structure Type MOL
InChI Key AQJSRAHLXWDLEG-ZHACJKMWSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
2.88
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.75
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 C19H22N4O2
MW 338.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.66

Activity Summary

Ki 9 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.66 7.5075 22.0 4
Adenosine A2 receptor
CHEMBL2094117
 Ki 7.58 7.27 26.0 4
Adenosine receptor A1
CHEMBL2304404
 Ki 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 22.0 nM 7.66 Binding affinity at Adenosine A1 receptor in rat brain 8496902
Adenosine receptor A1 Ki = 22.2 nM 7.65 Binding affinity against adenosine A1 receptor in rat cortex by the displacement... 2016719
Adenosine A2 receptor Ki = 26.0 nM 7.58 Binding affinity against adenosine A2 receptor from rat striatal membranes, usin... 1613758
Adenosine receptor A1 Ki = 35.0 nM 7.46 Binding affinity against adenosine A1 receptor from rat forebrain membranes usin... 1613758
Adenosine A2 receptor Ki = 44.0 nM 7.36 Binding affinity against adenosine A2 receptor in rat brain using [3H]- CGS 2168... 8496902
Adenosine receptor A1 Ki = 55.0 nM 7.26 Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioliga... 8496902
Adenosine A2 receptor Ki = 85.1 nM 7.07 Binding affinity against adenosine A2 receptor in rat striatum by the displaceme... 2016719
Adenosine A2 receptor Ki = 85.0 nM 7.07 Binding affinity at A2 adenosine receptor in rat brain 8496902
Adenosine receptor A1 Ki = 1800.0 nM 5.75 Binding affinity against adenosine A1 receptor from guinea pig forebrain membran... 1613758

Literature References

PubMed DOI Target Context # Activities
2016719 10.1021/jm00108a029 Adenosine A2 receptor 2
8496902 10.1021/jm00062a005 Adenosine receptor A1 2
8496902 10.1021/jm00062a005 Adenosine A2 receptor 2
1613758 10.1021/jm00090a027 Adenosine receptor A1 2
2016719 10.1021/jm00108a029 Adenosine receptor A1 1
8496902 10.1021/jm00062a005 Adenosine receptors; A1 & A2 1
1613758 10.1021/jm00090a027 Adenosine A2 receptor 1
1613758 10.1021/jm00090a027 Unchecked 1

Data from ChEMBL 36 via Core Engine