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Compound Detail

CHEMBL102429

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CN(C)c1ccc2c(O)cc(-c3ccccc3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL102429
Phase Preclinical
Structure Type MOL
InChI Key BEMRWFAUJDRLIY-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
3.07
ALogP
4
HBA
1
HBD
49.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N3O
MW 265.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.70

Activity Summary

Ki 7 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 9.25 8.735 0.6 2
Adenosine receptor A1
CHEMBL226
 Ki 9.2 7.0233 0.6 3
Adenosine receptor A2a
CHEMBL251
 Ki 5.89 5.765 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.56 nM 9.25 Binding affinity against adenosine A1 receptor in bovine cortical membranes usin... 15163184
Adenosine receptor A1 Ki = 0.631 nM 9.2 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 16279775
Adenosine receptor A1 Ki = 6.02 nM 8.22 Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain cortical me... 15163184
Adenosine receptor A1 Ki = 980.0 nM 6.01 Binding affinity against adenosine A1 receptor in human cortical membranes using... 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 = 1370.0 nM 5.86 Displacement of [3H]DPCPX from adenosine A1 receptor in human brain cortical mem... 15163184
Adenosine receptor A2a Ki = 2300.0 nM 5.64 Binding affinity against adenosine A2 receptor in bovine striatal membranes usin... 15163184

Literature References

PubMed DOI Target Context # Activities
15163184 10.1021/jm030977p Adenosine receptor A1 4
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