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Compound Detail

CHEMBL137879

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CCn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137879
Phase Preclinical
Structure Type MOL
InChI Key KHXVFMOMODNRAN-UHFFFAOYSA-N
6
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
1.34
ALogP
8
HBA
1
HBD
100.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11N7O
MW 269.27
Aromatic Rings 4
Heavy Atoms 20
NP-Likeness -1.91

Activity Summary

Ki 18 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.72 8.7125 1.9 4
Adenosine receptor A1
CHEMBL226
 Ki 8.3 8.3 5.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 7.95 7.95 11.2 1
Adenosine receptor A2b
CHEMBL255
 Ki 7.19 7.19 65.0 1
Adenosine receptor A1
CHEMBL318
 Ki 7.02 7.02 95.1 1
Adenosine receptor A3
CHEMBL256
 Ki 6.48 5.9563 331.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 1.9 nM 8.72 Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor... 10579811
Adenosine receptor A2a Ki = 1.95 nM 8.71 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 1.95 nM 8.71 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 1.95 nM 8.71 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A1 Ki = 5.0 nM 8.3 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 10579811
Adenosine receptor A1 Ki = 5.0 nM 8.3 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A2a Ki = 11.15 nM 7.95 Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal memb... 10579811
Adenosine receptor A2b Ki = 65.0 nM 7.19 Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; ra... 11123985
Adenosine receptor A1 Ki = 95.09 nM 7.02 Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes 10579811
Adenosine receptor A3 Ki = 331.0 nM 6.48 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 331.0 nM 6.48 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 331.0 nM 6.48 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 331.13 nM 6.48 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 Ki = 3579.0 nM 5.45 Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK29... 10579811
Adenosine receptor A3 Ki = 3600.0 nM 5.44 Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CH... 16821770
Adenosine receptor A3 Ki = 3759.0 nM 5.42 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 3801.89 nM 5.42 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
10579811 10.1021/jm991114s Unchecked 2
10579811 10.1021/jm991114s Adenosine receptor A1 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
- 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
16821770 10.1021/jm051112+ Adenosine receptor A3 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
11123985 10.1021/jm001047y Adenosine receptor A1 1
10579811 10.1021/jm991114s Adenosine receptors; A2a & A3 1
10579811 10.1021/jm991114s Adenosine receptors; A1 & A3 1

Data from ChEMBL 36 via Core Engine