Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL354161

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL354161
Phase Preclinical
Structure Type MOL
InChI Key PCXPLFCLERZTBF-UHFFFAOYSA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
2.82
ALogP
10
HBA
2
HBD
158.3
PSA (Ų)
0.33
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 C18H13N9O4
MW 419.36
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -2.08

Activity Summary

Ki 12 meas. best 9.37
IC50 1 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.37 8.9414 0.4 7
Adenosine receptor A3
CHEMBL256
 IC50 8.26 8.26 5.5 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.75 6.75 180.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.16 6.16 691.8 3
Adenosine receptor A1
CHEMBL226
 Ki 5.95 5.95 1115.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.43 nM 9.37 Displacement of [3]-MRE-3008F20 from human Adenosine A3 receptor expressed in CH... 11831890
Adenosine receptor A3 Ki = 0.43 nM 9.37 Binding affinity for human adenosine A3 receptor 15634009
Adenosine receptor A3 Ki = 0.4266 nM 9.37 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.43 nM 9.37 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 0.43 nM 9.37 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A3 Ki = 0.4295 nM 9.37 Binding affinity to human adenosine A3 receptor -
Adenosine receptor A3 IC50 = 5.5 nM 8.26 Inhibition of IB-MECA agonist-mediated cAMP production in membranes of CHO cells... 11831890
Adenosine receptor A2b Ki = 180.0 nM 6.75 Displacement of [3H]DPCPX binding at human Adenosine A2B receptor expressed in H... 11831890
Adenosine receptor A3 Ki = 426.58 nM 6.37 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CH... 21163647
Adenosine receptor A2a Ki = 695.0 nM 6.16 Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO... 11831890
Adenosine receptor A2a Ki = 691.83 nM 6.16 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 695.0 nM 6.16 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A1 Ki = 1115.0 nM 5.95 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 11831890

Literature References

PubMed DOI Target Context # Activities
11831890 10.1021/jm0109614 Adenosine receptor A3 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
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 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