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Compound Detail

CHEMBL423542

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Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL423542
Phase Preclinical
Structure Type MOL
InChI Key KWNNEOHJLFPMKY-UHFFFAOYSA-N
6
Targets
17
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
2.95
ALogP
8
HBA
1
HBD
100.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N7O
MW 359.39
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.50

Activity Summary

Ki 17 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 9.8 9.785 0.2 4
Adenosine receptor A2a
CHEMBL302
 Ki 9.23 9.23 0.6 1
Adenosine receptor A1
CHEMBL226
 Ki 8.52 8.52 3.0 2
Adenosine receptor A1
CHEMBL318
 Ki 7.95 7.95 11.1 1
Adenosine receptor A2b
CHEMBL255
 Ki 7.31 7.31 49.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.37 6.0271 429.5 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 0.16 nM 9.8 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 0.1585 nM 9.8 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 0.16 nM 9.8 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 0.18 nM 9.74 Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor... 10579811
Adenosine receptor A2a Ki = 0.59 nM 9.23 Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal memb... 10579811
Adenosine receptor A1 Ki = 3.0 nM 8.52 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 10579811
Adenosine receptor A1 Ki = 3.0 nM 8.52 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A1 Ki = 11.13 nM 7.95 Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes 10579811
Adenosine receptor A2b Ki = 49.0 nM 7.31 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A3 Ki = 430.0 nM 6.37 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 430.0 nM 6.37 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 430.0 nM 6.37 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 429.54 nM 6.37 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 Ki = 2666.0 nM 5.57 Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK29... 10579811
Adenosine receptor A3 Ki = 2666.0 nM 5.57 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 2691.53 nM 5.57 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513

Literature References

PubMed DOI Target Context # Activities
10579811 10.1021/jm991114s Adenosine receptor A3 3
10579811 10.1021/jm991114s Adenosine receptor A2a 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
11123985 10.1021/jm001047y Adenosine receptor A3 2
10579811 10.1021/jm991114s Unchecked 2
10579811 10.1021/jm991114s Adenosine receptor A1 2
10579811 10.1021/jm991114s Adenosine receptors; A2a & A3 1
11123985 10.1021/jm001047y Adenosine receptor A1 1
11123985 10.1021/jm001047y Adenosine receptor A2a 1
11123985 10.1021/jm001047y Adenosine receptor A2b 1
10579811 10.1021/jm991114s Adenosine receptors; A1 & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A1 & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A2a & A3 1
11123985 10.1021/jm001047y Adenosine receptors; A2b & A3 1
15634009 10.1021/jm049662f Adenosine receptor A3 1
21163647 10.1016/j.bmcl.2010.11.094 Adenosine receptor A3 1
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 1
- 10.1007/s00044-013-0849-0 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine