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Compound Detail

CHEMBL276738

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Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276738
Phase Preclinical
Structure Type MOL
InChI Key YKWJNVFPKLFRRE-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

241.2
MW (Da)
0.84
ALogP
7
HBA
2
HBD
110.9
PSA (Ų)
0.51
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 C10H7N7O
MW 241.21
Aromatic Rings 4
Heavy Atoms 18
NP-Likeness -2.15

Activity Summary

Ki 14 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 7.7 7.7 19.9 3
Adenosine receptor A2a
CHEMBL302
 Ki 7.65 7.65 22.6 1
Adenosine receptor A2b
CHEMBL255
 Ki 7.29 7.29 51.0 1
Adenosine receptor A1
CHEMBL226
 Ki 6.85 6.85 140.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.68 6.68 210.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.46 6.46 346.7 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 20.0 nM 7.7 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 19.95 nM 7.7 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 20.0 nM 7.7 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 22.6 nM 7.65 Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal ... 8676354
Adenosine receptor A2b Ki = 51.0 nM 7.29 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A1 Ki = 140.0 nM 6.85 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A1 Ki = 210.0 nM 6.68 Inhibition of [3H]-CHA binding to Adenosine A1 receptor in rat whole brain homog... 8676354
Adenosine receptor A3 Ki = 348.0 nM 6.46 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 348.0 nM 6.46 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 348.0 nM 6.46 Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CH... 16821770
Adenosine receptor A3 Ki = 348.0 nM 6.46 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 346.74 nM 6.46 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 348.34 nM 6.46 Binding affinity to human adenosine A3 receptor -

Literature References

PubMed DOI Target Context # Activities
8676354 10.1021/jm950746l Adenosine receptor A2a 2
11123985 10.1021/jm001047y Adenosine receptor A3 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 2
8676354 10.1021/jm950746l Adenosine receptor A1 1
8676354 10.1021/jm950746l Adenosine receptors; A1 & A2a 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
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
16821770 10.1021/jm051112+ Adenosine receptor A3 1
21163647 10.1016/j.bmcl.2010.11.094 Adenosine receptor A3 1
- 10.1007/s00044-013-0849-0 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine