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Compound Detail

CHEMBL97624

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Cc1ccc2c(NC3CCCCC3)cc(-c3ccccc3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97624
Phase Preclinical
Structure Type MOL
InChI Key NCXRGWNKMATFFY-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
5.35
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.71
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3
MW 317.44
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.85

Activity Summary

Ki 9 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 7.55 7.5033 28.0 3
Adenosine receptor A1
CHEMBL226
 Ki 7.5 6.7 31.6 3
Adenosine receptor A2a
CHEMBL251
 Ki 6.31 6.1567 490.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 28.0 nM 7.55 Binding affinity against adenosine A1 receptor in bovine cortical membranes usin... 15163184
Adenosine receptor A1 Ki = 28.0 nM 7.55 Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor fro... 10956189
Adenosine receptor A1 Ki = 31.62 nM 7.5 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 16279775
Adenosine receptor A1 Ki = 39.0 nM 7.41 Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain cortical me... 15163184
Adenosine receptor A1 Ki = 448.0 nM 6.35 Displacement of [3H]DPCPX from adenosine A1 receptor in human brain cortical mem... 15163184
Adenosine receptor A2a Ki = 490.0 nM 6.31 Binding affinity against adenosine A2 receptor in human striatal membranes using... 15163184
Adenosine receptor A1 Ki = 560.0 nM 6.25 Binding affinity against adenosine A1 receptor in human cortical membranes using... 15163184
Adenosine receptor A2a Ki = 830.0 nM 6.08 Binding affinity against adenosine A2 receptor in bovine striatal membranes usin... 15163184
Adenosine receptor A2a Ki = 830.0 nM 6.08 Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor ... 10956189

Literature References

PubMed DOI Target Context # Activities
15163184 10.1021/jm030977p Adenosine receptor A1 4
10956189 10.1021/jm990321p Unchecked 3
15163184 10.1021/jm030977p Adenosine receptor A2a 2
15163184 10.1021/jm030977p Unchecked 1
15163184 10.1021/jm030977p Adenosine receptors; A1 & A2 1
10956189 10.1021/jm990321p Adenosine receptor A1 1
10956189 10.1021/jm990321p Adenosine receptor A2a 1
10956189 10.1021/jm990321p Adenosine receptor A3 1
16279775 10.1021/jm050407k Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine