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Compound Detail

CHEMBL38811

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Cn1c(=O)c2cc(-c3ccccc3)n(C)c2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38811
Phase Preclinical
Structure Type MOL
InChI Key AANADUWCKMQMBR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
1.24
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.67
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 C15H15N3O2
MW 269.30
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.54

Activity Summary

Ki 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 4.96 4.96 11000.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 11000.0 nM 4.96 Binding affinity to A1 adenosine receptor from rat cortical membrane in presence... 8182711
Adenosine A2 receptor Ki = 40000.0 nM 4.4 Binding affinity to A2 adenosine receptor from rat striatal membrane in presence... 8182711

Literature References

PubMed DOI Target Context # Activities
8182711 10.1021/jm00036a019 Adenosine receptor A1 1
8182711 10.1021/jm00036a019 Adenosine A2 receptor 1
8182711 10.1021/jm00036a019 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine