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Compound Detail

CHEMBL424433

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Cn1c(=O)c2c(nc(/C=C/C(=O)OC(C)(C)C)n2C)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424433
Phase Preclinical
Structure Type MOL
InChI Key AJUDZDYYJWKDLW-BQYQJAHWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
0.33
ALogP
8
HBA
0
HBD
88.1
PSA (Ų)
0.59
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 C15H20N4O4
MW 320.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.56

Activity Summary

Ki 2 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 6.21 6.21 610.0 1
Adenosine receptor A1
CHEMBL318
 Ki 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 610.0 nM 6.21 Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]C... 8410976
Adenosine receptor A1 Ki = 12000.0 nM 4.92 Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PI... 8410976

Literature References

PubMed DOI Target Context # Activities
8410976 10.1021/jm00070a007 Adenosine receptor A1 1
8410976 10.1021/jm00070a007 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine