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Compound Detail

CHEMBL333412

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CCCn1c(=O)c2c(nc(/C=C\c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333412
Phase Preclinical
Structure Type MOL
InChI Key UQGGPCQNHJCOPS-LUAWRHEFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
2.90
ALogP
8
HBA
0
HBD
80.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O4
MW 412.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.72

Activity Summary

Ki 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 860.0 nM 6.07 Binding affinity against Adenosine A2 receptor of striatal membrane using [3H]CG... 8246243

Literature References

PubMed DOI Target Context # Activities
8246243 10.1021/jm00075a031 Adenosine receptor A1 1
8246243 10.1021/jm00075a031 Adenosine A2 receptor 1
8246243 10.1021/jm00075a031 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine