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Compound Detail

CHEMBL16867

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Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16867
Phase Preclinical
Structure Type MOL
InChI Key PUYNLRZJFOQWRV-UHFFFAOYSA-N
6
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.56
ALogP
8
HBA
1
HBD
100.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N7O
MW 345.37
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness -1.52

Activity Summary

Ki 25 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 9.51 9.486 0.3 5
Adenosine receptor A2a
CHEMBL302
 Ki 9.15 8.95 0.7 3
Adenosine receptor A1
CHEMBL226
 Ki 9.0 9.0 1.0 3
Adenosine receptor A3
CHEMBL256
 Ki 8.69 6.4438 2.0 8
Adenosine receptor A1
CHEMBL318
 Ki 8.67 8.4433 2.2 3
Adenosine receptor A2b
CHEMBL255
 Ki 8.3 8.295 5.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 0.31 nM 9.51 Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor... 10579811
Adenosine receptor A2a Ki = 0.31 nM 9.51 Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HE... 13678407
Adenosine receptor A2a Ki = 0.34 nM 9.47 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 0.3388 nM 9.47 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 0.34 nM 9.47 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 0.7 nM 9.15 Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal memb... 10579811
Adenosine receptor A1 Ki = 1.0 nM 9.0 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 13678407
Adenosine receptor A1 Ki = 1.0 nM 9.0 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 10579811
Adenosine receptor A1 Ki = 1.0 nM 9.0 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A2a Ki = 1.4 nM 8.85 Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal ... 8676354
Adenosine receptor A2a Ki = 1.4 nM 8.85 Binding ability of adenosine A2a receptor by using [3H]-CGS- as radioligand in r... -
Adenosine receptor A3 Ki = 2.03 nM 8.69 Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cell... 13678407
Adenosine receptor A1 Ki = 2.16 nM 8.67 Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes 10579811
Adenosine receptor A1 Ki = 4.7 nM 8.33 Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homog... 8676354
Adenosine receptor A1 Ki = 4.7 nM 8.33 Binding ability of adenosine A1 receptor by using [3H]CHA as radioligand in rat ... -
Adenosine receptor A2b Ki = 5.0 nM 8.3 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... 13678407
Adenosine receptor A2b Ki = 5.1 nM 8.29 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A3 Ki = 280.0 nM 6.55 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 280.0 nM 6.55 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 280.0 nM 6.55 Antagonist activity at human adenosine A3 receptor 21511471

Literature References

PubMed DOI Target Context # Activities
10579811 10.1021/jm991114s Adenosine receptor A3 3
10579811 10.1021/jm991114s Adenosine receptor A1 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 2
11123985 10.1021/jm001047y Adenosine receptor A3 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 2
10579811 10.1021/jm991114s Unchecked 2
10579811 10.1021/jm991114s Adenosine receptor A2a 2
8676354 10.1021/jm950746l Adenosine receptor A2a 2
8676354 10.1021/jm950746l Adenosine receptor A1 1
8676354 10.1021/jm950746l Adenosine receptors; A1 & A2a 1
13678407 10.1021/jm030852k Adenosine receptor A1 1
13678407 10.1021/jm030852k Adenosine receptors; A2b & A3 1
13678407 10.1021/jm030852k Adenosine A2 receptor 1
13678407 10.1021/jm030852k Adenosine receptors; A1 & A2b 1
10579811 10.1021/jm991114s Adenosine receptors; A1 & A3 1
10579811 10.1021/jm991114s Adenosine receptors; A2a & A3 1
- 10.1007/s00044-013-0849-0 Adenosine receptor A3 1
11123985 10.1021/jm001047y Adenosine receptor A2a 1
13678407 10.1021/jm030852k Adenosine receptor A3 1
13678407 10.1021/jm030852k Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine