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Compound Detail

CHEMBL137950

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O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137950
Phase Preclinical
Structure Type MOL
InChI Key PARJXHXDPQTXJY-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

498.9
MW (Da)
5.27
ALogP
8
HBA
2
HBD
115.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19ClN8O2
MW 498.93
Aromatic Rings 6
Heavy Atoms 36
NP-Likeness -1.84

Activity Summary

Ki 16 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.1 7.5771 8.0 7
Adenosine receptor A2b
CHEMBL255
 Ki 7.05 7.05 90.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.98 6.975 104.7 4
Adenosine receptor A1
CHEMBL226
 Ki 6.6 6.6 251.0 2
Adenosine receptor A1
CHEMBL318
 Ki 5.98 5.98 1049.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.77 5.77 1698.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 8.0 nM 8.1 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 11123985
Adenosine receptor A3 Ki = 8.0 nM 8.1 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 7.998 nM 8.1 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 Ki = 13.28 nM 7.88 Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK29... 10579811
Adenosine receptor A3 Ki = 13.28 nM 7.88 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 13.18 nM 7.88 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
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 A2a Ki = 105.0 nM 6.98 Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in C... 11123985
Adenosine receptor A2a Ki = 104.71 nM 6.98 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 105.0 nM 6.98 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 110.0 nM 6.96 Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor... 10579811
Adenosine receptor A1 Ki = 251.0 nM 6.6 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 10579811
Adenosine receptor A1 Ki = 251.0 nM 6.6 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 11123985
Adenosine receptor A1 Ki = 1049.0 nM 5.98 Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes 10579811
Adenosine receptor A2a Ki = 1698.0 nM 5.77 Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal memb... 10579811
Adenosine receptor A3 Ki = 7943.28 nM 5.1 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647

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
- 10.1007/s00044-013-0849-0 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine