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Compound Detail

CHEMBL342059

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Cn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL342059
Phase Preclinical
Structure Type MOL
InChI Key PKVBGKUACUZPER-UHFFFAOYSA-N
4
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

255.2
MW (Da)
0.85
ALogP
8
HBA
1
HBD
100.1
PSA (Ų)
0.54
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 C11H9N7O
MW 255.24
Aromatic Rings 4
Heavy Atoms 19
NP-Likeness -1.88

Activity Summary

Ki 17 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.55 8.55 2.8 4
Adenosine receptor A2b
CHEMBL255
 Ki 7.05 7.05 90.0 2
Adenosine receptor A1
CHEMBL226
 Ki 7.0 7.0 101.0 2
Adenosine receptor A3
CHEMBL256
 Ki 6.52 6.52 299.9 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 2.8 nM 8.55 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 2.818 nM 8.55 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 2.8 nM 8.55 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 2.8 nM 8.55 Displacement of [3H]SCH58261 from human A2A receptor expressed in CHO cells by s... 26717203
Adenosine receptor A2b Ki = 90.0 nM 7.05 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A2b Ki = 90.0 nM 7.05 Displacement of [3H]DPCPX from human A2B receptor expressed in CHO cells by scin... 26717203
Adenosine receptor A1 Ki = 101.0 nM 7.0 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A1 Ki = 101.0 nM 7.0 Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells by scint... 26717203
Adenosine receptor A3 Ki = 300.0 nM 6.52 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 300.0 nM 6.52 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 302.0 nM 6.52 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 300.0 nM 6.52 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 300.0 nM 6.52 Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CH... 20307065
Adenosine receptor A3 Ki = 300.0 nM 6.52 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 299.92 nM 6.52 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 Ki = 300.0 nM 6.52 Displacement of [3H]MRE3008-F20 from human A3 receptor expressed in CHO cells by... 26717203

Literature References

PubMed DOI Target Context # Activities
11123985 10.1021/jm001047y Adenosine receptor A3 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 2
20307065 10.1021/jm100049f Adenosine receptor A3 1
26717203 10.1016/j.ejmech.2015.12.019 Adenosine receptor A3 1
26717203 10.1016/j.ejmech.2015.12.019 Adenosine receptor A2b 1
26717203 10.1016/j.ejmech.2015.12.019 Adenosine receptor A2a 1
26717203 10.1016/j.ejmech.2015.12.019 Adenosine receptor A1 1
- 10.1007/s00044-013-0849-0 Adenosine receptor A3 1
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 1
21163647 10.1016/j.bmcl.2010.11.094 Adenosine receptor A3 1
20307065 10.1021/jm100049f Unchecked 1
20307065 10.1021/jm100049f Adenosine receptors; A1 & A3 1
11123985 10.1021/jm001047y Adenosine receptor A1 1
15634009 10.1021/jm049662f Adenosine receptor A3 1
11123985 10.1021/jm001047y Adenosine receptors; A2b & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A2a & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A1 & A3 1
11123985 10.1021/jm001047y Adenosine receptor A2b 1
11123985 10.1021/jm001047y Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine