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Compound Detail

CHEMBL104998

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CC(=O)Nc1ccc(-c2cc(O)c3ccc(C)nc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104998
Phase Preclinical
Structure Type MOL
InChI Key JYIITCYTXQXDCX-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
3.27
ALogP
4
HBA
2
HBD
75.1
PSA (Ų)
0.76
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 C17H15N3O2
MW 293.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.96

Activity Summary

Ki 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 9.0 8.89 1.0 2
Adenosine receptor A1
CHEMBL226
 Ki 5.84 5.77 1460.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.8 5.72 1600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1.0 nM 9.0 Binding affinity against adenosine A1 receptor in bovine cortical membranes usin... 15163184
Adenosine receptor A1 Ki = 1.67 nM 8.78 Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain cortical me... 15163184
Adenosine receptor A1 Ki = 1460.0 nM 5.84 Displacement of [3H]DPCPX from adenosine A1 receptor in human brain cortical mem... 15163184
Adenosine receptor A2a Ki = 1600.0 nM 5.8 Binding affinity against adenosine A2 receptor in human striatal membranes using... 15163184
Adenosine receptor A1 Ki = 2000.0 nM 5.7 Binding affinity against adenosine A1 receptor in human cortical membranes using... 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

Data from ChEMBL 36 via Core Engine