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Compound Detail

CHEMBL304009

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CCn1cnc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304009
Phase Preclinical
Structure Type MOL
InChI Key MUIPLRMGAXZWSQ-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

163.2
MW (Da)
0.43
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H9N5
MW 163.18
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -0.87

Activity Summary

Ki 8 meas. best 5.66
IC50 1 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 5.66 5.66 2200.0 2
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.25 5.155 5600.0 2
Adenosine receptor A1
CHEMBL226
 Ki 5.13 5.13 7400.0 2
Phosphatidylinositol 4-kinase, PI4K
CHEMBL2096619
 Ki 4.59 4.59 25500.0 1
Phosphatidylinositol 4-kinase, PI4K
CHEMBL2096619
 IC50 4.49 4.49 32400.0 1
Adenosine receptor A1
CHEMBL318
 Ki 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 2200.0 nM 5.66 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19282184
Adenosine receptor A2a Ki = 2200.0 nM 5.66 Binding affinity to adenosine A2A receptor (unknown origin) -
Adenosine A2 receptor Ki = 5600.0 nM 5.25 Tested for inhibition of rat PC12 adenylate cyclase stimulation by using NECA as... 1895305
Adenosine receptor A1 Ki = 7400.0 nM 5.13 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 19282184
Adenosine receptor A1 Ki = 7400.0 nM 5.13 Binding affinity to adenosine A1 receptor (unknown origin) -
Adenosine A2 receptor Ki = 8800.0 nM 5.06 Binding affinity against adenosine A2 receptor in rat striatum by using [3H]NECA... 1895305
Phosphatidylinositol 4-kinase, PI4K Ki = 25500.0 nM 4.59 Binding affinity (Ki) against human phosphatidylinositol 4-kinase 2165159
Phosphatidylinositol 4-kinase, PI4K IC50 = 32400.0 nM 4.49 Inhibitory activity (IC50) against human phosphatidylinositol 4-kinase at the AT... 2165159
Adenosine receptor A1 Ki = 46000.0 nM 4.34 Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA ... 1895305

Literature References

PubMed DOI Target Context # Activities
2165159 10.1021/jm00170a005 Phosphatidylinositol 4-kinase, PI4K 3
1895305 10.1021/jm00113a029 Adenosine A2 receptor 2
2165159 10.1021/jm00170a005 ADMET 1
1895305 10.1021/jm00113a029 Adenosine receptor A1 1
1895305 10.1021/jm00113a029 ADMET 1
1895305 10.1021/jm00113a029 Adenosine receptors; A1 & A2 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
- 10.1039/C5MD00034C Adenosine receptor A2a 1
- 10.1039/C5MD00034C Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine