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Compound Detail

CHEMBL303198

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Nc1nc2ccc(Cl)cc2n2c(-c3ccccc3)nnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303198
Phase Preclinical
Structure Type MOL
InChI Key PBENJWAFQLORQL-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

295.7
MW (Da)
3.18
ALogP
5
HBA
1
HBD
69.1
PSA (Ų)
0.59
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 C15H10ClN5
MW 295.73
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -1.61

Activity Summary

Ki 7 meas. best 8.29
IC50 2 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine A2 receptor
CHEMBL2094117
 Ki 8.29 7.985 5.1 2
Adenosine A2 receptor
CHEMBL2094117
 IC50 7.68 7.68 21.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 7.68 7.68 21.0 1
Adenosine receptor A1
CHEMBL318
 IC50 6.57 6.57 270.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.57 6.57 270.0 3
Adenosine receptor A1
CHEMBL2304404
 Ki 5.16 5.16 6900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine A2 receptor Ki = 5.1 nM 8.29 Binding affinity against adenosine A2 receptor in rat striatal membranes using N... 1501234
Adenosine A2 receptor IC50 = 21.0 nM 7.68 Evaluated for the binding affinity towards the Adenosine A2 receptor in corpora ... 2374150
Adenosine A2 receptor Ki = 21.0 nM 7.68 Binding affinity towards adenosine A2 receptor in rat striatal membranes using N... 1501234
Adenosine receptor A2a Ki = 21.0 nM 7.68 Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membran... 8558508
Adenosine receptor A1 IC50 = 270.0 nM 6.57 Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprag... 2374150
Adenosine receptor A1 Ki = 270.0 nM 6.57 Binding affinity towards adenosine A1 receptor in rat cortical membranes using N... 1501234
Adenosine receptor A1 Ki = 270.0 nM 6.57 Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain memb... 8558508
Adenosine receptor A1 Ki = 270.0 nM 6.57 Binding affinity against adenosine A1 receptor using [3H]-CHA or [3H]PIA as radi... 1738138
Adenosine receptor A1 Ki = 6900.0 nM 5.16 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234

Literature References

PubMed DOI Target Context # Activities
1501234 10.1021/jm00094a022 Rattus norvegicus 9
1501234 10.1021/jm00094a022 Adenosine receptor A1 2
1501234 10.1021/jm00094a022 Adenosine A2 receptor 2
1501234 10.1021/jm00094a022 Adenosine receptors; A1 & A2 1
8558508 10.1021/jm9504823 Adenosine receptor A1 1
8558508 10.1021/jm9504823 Adenosine receptor A2a 1
1738138 10.1021/jm00081a001 Adenosine receptor A1 1
1738138 10.1021/jm00081a001 Adenosine A2 receptor 1
1738138 10.1021/jm00081a001 Adenosine receptors; A1 & A2 1
2374150 10.1021/jm00170a031 Rattus norvegicus 1
2374150 10.1021/jm00170a031 Adenosine receptor A1 1
2374150 10.1021/jm00170a031 Adenosine A2 receptor 1

Data from ChEMBL 36 via Core Engine