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

CHEMBL541455

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
O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541455
Phase Preclinical
Structure Type MOL
InChI Key NNKNPNUOGFMYAG-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
4.16
ALogP
8
HBA
1
HBD
103.1
PSA (Ų)
0.38
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 C26H21N7O2
MW 463.50
Aromatic Rings 6
Heavy Atoms 35
NP-Likeness -1.51

Activity Summary

Ki 10 meas. best 8.26
IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.26 7.805 5.5 4
Adenosine receptor A2b
CHEMBL255
 Ki 7.46 7.46 35.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.36 7.3133 43.6 3
Adenosine receptor A1
CHEMBL226
 Ki 6.92 6.905 120.0 2
Adenosine receptor A2b
CHEMBL255
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 5.49 nM 8.26 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A3 Ki = 5.495 nM 8.26 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19501513
Adenosine receptor A2b Ki = 35.0 nM 7.46 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... 13678407
Adenosine receptor A2a Ki = 43.65 nM 7.36 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A2a Ki = 43.9 nM 7.36 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19501513
Adenosine receptor A3 Ki = 45.0 nM 7.35 Displacement of [3H]MRE3008-F20 from human A3 receptors expressed in HEK293 cell... 13678407
Adenosine receptor A3 Ki = 45.0 nM 7.35 Antagonist activity at human adenosine A3 receptor 21511471
Adenosine receptor A2a Ki = 60.0 nM 7.22 Displacement of [3H]ZM-241385 from human adenosine A2A receptors expressed in HE... 13678407
Adenosine receptor A1 Ki = 120.0 nM 6.92 Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cell... 13678407
Adenosine receptor A1 Ki = 128.0 nM 6.89 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 19501513
Adenosine receptor A2b IC50 = 210.0 nM 6.68 Inhibitory activity against NECA stimulated cAMP accumulation in CHO cells expre... 13678407

Literature References

PubMed DOI Target Context # Activities
13678407 10.1021/jm030852k Adenosine receptor A2b 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
13678407 10.1021/jm030852k Adenosine receptor A1 1
13678407 10.1021/jm030852k Adenosine receptor A2a 1
13678407 10.1021/jm030852k Adenosine receptor A3 1
13678407 10.1021/jm030852k Adenosine receptors; A1 & A2b 1
13678407 10.1021/jm030852k Adenosine A2 receptor 1
13678407 10.1021/jm030852k Adenosine receptors; A2b & A3 1
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A1 1
19501513 10.1016/j.bmc.2009.05.038 Adenosine receptor A2b 1
21511471 10.1016/j.bmcl.2011.03.073 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine