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Compound Detail

CHEMBL65976

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Cn1cnc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL65976
Phase Preclinical
Structure Type MOL
InChI Key WRXCXOUDSPTXNX-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

149.2
MW (Da)
-0.05
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H7N5
MW 149.16
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -0.44

Activity Summary

Ki 9 meas. best 5.16
IC50 4 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 5.16 5.16 6900.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.07 5.07 8600.0 1
Adenosine receptor A1
CHEMBL226
 Ki 4.92 4.92 12000.0 1
Adenosine receptor A1
CHEMBL318
 IC50 4.9 4.865 12500.0 2
Adenosine receptor A1
CHEMBL318
 Ki 4.9 4.63 12500.0 3
Adenosine A2 receptor
CHEMBL2094117
 Ki 4.82 4.72 15000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 6900.0 nM 5.16 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19282184
Adenosine receptor A2a Ki = 8600.0 nM 5.07 Binding affinity against Adenosine A2A receptor by using [3H]CGS-21680 as radiol... 7562934
Adenosine receptor A1 Ki = 12000.0 nM 4.92 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 19282184
Adenosine receptor A1 IC50 = 12500.0 nM 4.9 Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes w... 15084123
Adenosine receptor A1 Ki = 12500.0 nM 4.9 Affinity for the Adenosine A1 receptor in the absence of GTP (A1-GTP) by using [... 7562934
Adenosine receptor A1 IC50 = 14700.0 nM 4.83 Displacement of [3H]DPCPX from adenosine A1 receptor of rat cortical membranes w... 15084123
Adenosine receptor A1 Ki = 14700.0 nM 4.83 Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using ... 7562934
Adenosine A2 receptor Ki = 15000.0 nM 4.82 Binding affinity against adenosine A2 receptor in rat striatum by using [3H]NECA... 1895305
Adenosine A2 receptor Ki = 24000.0 nM 4.62 Tested for inhibition of rat PC12 adenylate cyclase stimulation by using NECA as... 1895305
Adenosine receptor A1 Ki = 69000.0 nM 4.16 Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA ... 1895305

Literature References

PubMed DOI Target Context # Activities
15084123 10.1021/jm031092g Adenosine receptor A1 3
2165159 10.1021/jm00170a005 Phosphatidylinositol 4-kinase, PI4K 2
1895305 10.1021/jm00113a029 Adenosine A2 receptor 2
7562934 10.1021/jm00020a014 Adenosine receptor A1 2
9046330 10.1021/jm960666x Cyclin-dependent kinase 1 1
1895305 10.1021/jm00113a029 Adenosine receptor A1 1
1895305 10.1021/jm00113a029 ADMET 1
1895305 10.1021/jm00113a029 Adenosine receptors; A1 & A2 1
7562934 10.1021/jm00020a014 Rattus norvegicus 1
7562934 10.1021/jm00020a014 Adenosine receptor A2a 1
19282184 10.1016/j.bmc.2009.02.030 Adenosine receptor A1 1
19282184 10.1016/j.bmc.2009.02.030 Adenosine receptor A2a 1
19282184 10.1016/j.bmc.2009.02.030 Adenosine receptor A2b 1
19282184 10.1016/j.bmc.2009.02.030 Adenosine receptor A3 1
- 10.6019/CHEMBL3988181 Unchecked 1
28933546 10.1021/acs.jmedchem.7b01066 Unchecked 1

Data from ChEMBL 36 via Core Engine