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Compound Detail

CHEMBL447777

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CCCn1c(=O)c2nc(/C=C/c3cc(OC)cc(OC)c3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447777
Phase Preclinical
Structure Type MOL
InChI Key IFYQMQURNXKFLL-BQYQJAHWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
2.89
ALogP
7
HBA
1
HBD
91.1
PSA (Ų)
0.63
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 C21H26N4O4
MW 398.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.53

Activity Summary

Ki 2 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.68 6.68 210.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.2 6.2 632.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 210.0 nM 6.68 Binding affinity against adenosine A2 receptor in rat brain using [3H]- CGS 2168... 8496902
Adenosine receptor A1 Ki = 632.0 nM 6.2 Affinity against Adenosine A1 receptor in rat brain using [3H]- PIA as radioliga... 8496902

Literature References

PubMed DOI Target Context # Activities
8496902 10.1021/jm00062a005 Adenosine receptor A1 1
8496902 10.1021/jm00062a005 Adenosine A2 receptor 1
8496902 10.1021/jm00062a005 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine