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Compound Detail

CHEMBL285294

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Cn1c(=O)c2c(cc(/C=C/c3ccccc3)n2O)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285294
Phase Preclinical
Structure Type MOL
InChI Key XZFRPJNOYJFZRJ-CMDGGOBGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
1.45
ALogP
6
HBA
1
HBD
69.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N3O3
MW 297.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.39

Activity Summary

Ki 2 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 6.25 6.25 560.0 1
Adenosine A2 receptor
CHEMBL2094117
 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 = 560.0 nM 6.25 Binding affinity to A1 adenosine receptor from rat cortical membrane in presence... 8182711
Adenosine A2 receptor Ki = 1800.0 nM 5.75 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