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Compound Detail

CHEMBL321309

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CCCn1c(=O)c2nc(C3CC4C=CC3C4)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321309
Phase Preclinical
Structure Type MOL
InChI Key LMZOGRHOEMOQIR-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.39
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.86
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 C18H24N4O2
MW 328.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.41

Activity Summary

Ki 4 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL2304404
 Ki 8.47 8.42 3.4 2
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.68 6.5 210.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 3.4 nM 8.47 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234
Adenosine receptor A1 Ki = 4.3 nM 8.37 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234
Adenosine A2 receptor Ki = 210.0 nM 6.68 Binding affinity against adenosine A2 receptor in rat striatal membranes using N... 1501234
Adenosine A2 receptor Ki = 480.0 nM 6.32 Binding affinity against adenosine A2 receptor in rat striatal membranes using N... 1501234

Literature References

PubMed DOI Target Context # Activities
1501234 10.1021/jm00094a022 Rattus norvegicus 28
1501234 10.1021/jm00094a022 Adenosine receptor A1 2
1501234 10.1021/jm00094a022 Adenosine A2 receptor 2
1501234 10.1021/jm00094a022 Adenosine receptors; A1 & A2 2

Data from ChEMBL 36 via Core Engine