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Compound Detail

CHEMBL308496

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C=CCn1c(=O)c2nc(/C=C/c3cc(OC)c(OC)c(OC)c3)[nH]c2n(CC=C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308496
Phase Preclinical
Structure Type MOL
InChI Key LNFUGNKOYHGRML-CMDGGOBGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
2.45
ALogP
8
HBA
1
HBD
100.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O5
MW 424.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.36

Activity Summary

Ki 1 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 7.33 7.33 47.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 47.0 nM 7.33 Binding affinity against adenosine A2 receptor from rat striatal membranes, usin... 1613758

Literature References

PubMed DOI Target Context # Activities
1613758 10.1021/jm00090a027 Adenosine receptor A1 1
1613758 10.1021/jm00090a027 Adenosine A2 receptor 1
1613758 10.1021/jm00090a027 Unchecked 1

Data from ChEMBL 36 via Core Engine