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Compound Detail

CHEMBL77323

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CCCn1c(=O)c2nc(/C=C/c3ccc(OC)cc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77323
Phase Preclinical
Structure Type MOL
InChI Key BBEXVXMDRRFCIG-DHZHZOJOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
2.89
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N4O3
MW 368.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.62

Activity Summary

Ki 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 110.0 nM 6.96 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

Data from ChEMBL 36 via Core Engine