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Compound Detail

CHEMBL323303

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Cc1ccc2c(O)cc(-c3cccc(N)c3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323303
Phase Preclinical
Structure Type MOL
InChI Key OKVZOLUFTRHZBG-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
2.89
ALogP
4
HBA
2
HBD
72.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13N3O
MW 251.29
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.64

Activity Summary

Ki 5 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 7.64 7.64 23.0 1
Adenosine receptor A1
CHEMBL226
 Ki 7.6 6.5 25.1 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.64 6.265 230.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 23.0 nM 7.64 Binding affinity against adenosine A1 receptor in bovine cortical membranes usin... 15163184
Adenosine receptor A1 Ki = 25.12 nM 7.6 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 16279775
Adenosine receptor A2a Ki = 230.0 nM 6.64 Binding affinity against adenosine A2 receptor in bovine striatal membranes usin... 15163184
Adenosine receptor A2a Ki = 1300.0 nM 5.89 Binding affinity against adenosine A2 receptor in human striatal membranes using... 15163184
Adenosine receptor A1 Ki = 4000.0 nM 5.4 Binding affinity against adenosine A1 receptor in human cortical membranes using... 15163184

Literature References

PubMed DOI Target Context # Activities
15163184 10.1021/jm030977p Adenosine receptor A1 2
15163184 10.1021/jm030977p Adenosine receptor A2a 2
15163184 10.1021/jm030977p Unchecked 1
15163184 10.1021/jm030977p Adenosine receptors; A1 & A2 1
16279775 10.1021/jm050407k Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine