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Compound Detail

CHEMBL97687

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Oc1cc(-c2ccccc2)nc2nc(Br)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL97687
Phase Preclinical
Structure Type MOL
InChI Key ZVIMMGQTBAKKGA-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

301.1
MW (Da)
3.76
ALogP
3
HBA
1
HBD
46.0
PSA (Ų)
0.70
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 C14H9BrN2O
MW 301.14
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.58

Activity Summary

Ki 10 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 Ki 9.15 9.0333 0.7 3
Adenosine receptor A1
CHEMBL226
 Ki 9.1 7.3367 0.8 3
Adenosine receptor A2a
CHEMBL251
 Ki 7.18 7.12 66.0 3
Adenosine receptor A3
CHEMBL3360
 Ki 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.7 nM 9.15 Binding affinity against adenosine A1 receptor in bovine cortical membranes usin... 15163184
Adenosine receptor A1 Ki = 0.7 nM 9.15 Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor fro... 10956189
Adenosine receptor A1 Ki = 0.7943 nM 9.1 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 16279775
Adenosine receptor A1 Ki = 1.6 nM 8.8 Displacement of [3H]DPCPX from adenosine A1 receptor in bovine brain cortical me... 15163184
Adenosine receptor A2a Ki = 66.0 nM 7.18 Binding affinity against adenosine A2 receptor in bovine striatal membranes usin... 15163184
Adenosine receptor A2a Ki = 66.0 nM 7.18 Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor ... 10956189
Adenosine receptor A2a Ki = 100.0 nM 7.0 Binding affinity against adenosine A2 receptor in human striatal membranes using... 15163184
Adenosine receptor A1 Ki = 336.0 nM 6.47 Displacement of [3H]DPCPX from adenosine A1 receptor in human brain cortical mem... 15163184
Adenosine receptor A1 Ki = 360.0 nM 6.44 Binding affinity against adenosine A1 receptor in human cortical membranes using... 15163184
Adenosine receptor A3 Ki = 2100.0 nM 5.68 Ability to displace the specific binding of [3H](R)-PIA to adenosine A3 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