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Compound Detail

CHEMBL167915

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CCCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL167915
Phase Preclinical
Structure Type MOL
InChI Key IFNPTXPWWYFXLK-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

461.4
MW (Da)
4.09
ALogP
10
HBA
2
HBD
158.3
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N9O4
MW 461.44
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.99

Activity Summary

Ki 12 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.26 8.8314 0.5 7
Adenosine receptor A2b
CHEMBL255
 Ki 7.28 7.28 52.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.3 6.3 501.2 3
Adenosine receptor A1
CHEMBL226
 Ki 6.23 6.23 584.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.55 nM 9.26 Displacement of [3]-MRE-3008F20 from human Adenosine A3 receptor expressed in CH... 11831890
Adenosine receptor A3 Ki = 0.55 nM 9.26 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.5495 nM 9.26 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.55 nM 9.26 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.55 nM 9.26 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 0.5495 nM 9.26 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A2b Ki = 52.0 nM 7.28 Displacement of [3H]DPCPX binding at human Adenosine A2B receptor expressed in H... 11831890
Adenosine receptor A2a Ki = 503.0 nM 6.3 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO... 11831890
Adenosine receptor A2a Ki = 501.19 nM 6.3 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 503.0 nM 6.3 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A3 Ki = 549.54 nM 6.26 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647
Adenosine receptor A1 Ki = 584.0 nM 6.23 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890

Literature References

PubMed DOI Target Context # Activities
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A3 2
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2a 2
11831890 10.1021/jm0109614 Adenosine receptor A1 1
11831890 10.1021/jm0109614 Adenosine receptor A2a 1
11831890 10.1021/jm0109614 Adenosine receptor A2b 1
11831890 10.1021/jm0109614 Adenosine receptor A3 1
11831890 10.1021/jm0109614 Adenosine receptors; A1 & A3 1
11831890 10.1021/jm0109614 Adenosine receptors; A2a & A3 1
11831890 10.1021/jm0109614 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