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Compound Detail

CHEMBL294590

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Nc1ncnc2c1ncn2C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294590
Phase Preclinical
Structure Type MOL
InChI Key KTJWHJNBTXITCB-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

203.2
MW (Da)
1.52
ALogP
5
HBA
1
HBD
69.6
PSA (Ų)
0.76
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 C10H13N5
MW 203.25
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.24

Activity Summary

Ki 7 meas. best 5.75
IC50 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 5.75 5.75 1800.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.75 5.75 1800.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 5.47 5.28 3400.0 2
Phosphatidylinositol 4-kinase, PI4K
CHEMBL2096619
 Ki 5.22 5.22 6000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.1 5.1 7943.3 1
Phosphatidylinositol 4-kinase, PI4K
CHEMBL2096619
 IC50 5.06 5.06 8700.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.0 5.0 10000.0 1
Adenosine receptor A3
CHEMBL256
 Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 1800.0 nM 5.75 Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA ... 1895305
Adenosine receptor A2a Ki = 1800.0 nM 5.75 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 19282184
Adenosine A2 receptor Ki = 3400.0 nM 5.47 Tested for inhibition of rat PC12 adenylate cyclase stimulation by using NECA as... 1895305
Phosphatidylinositol 4-kinase, PI4K Ki = 6000.0 nM 5.22 Binding affinity (Ki) against human phosphatidylinositol 4-kinase 2165159
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Adenosine A2 receptor Ki = 8200.0 nM 5.09 Binding affinity against adenosine A2 receptor in rat striatum by using [3H]NECA... 1895305
Phosphatidylinositol 4-kinase, PI4K IC50 = 8700.0 nM 5.06 Inhibitory activity (IC50) against human phosphatidylinositol 4-kinase at the AT... 2165159
Adenosine receptor A1 Ki = 10000.0 nM 5.0 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 19282184
Adenosine receptor A3 Ki = 13000.0 nM 4.89 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells 19282184

Literature References

PubMed DOI Target Context # Activities
19150600 10.1016/j.bmc.2008.12.050 Staphylococcus aureus 3
2165159 10.1021/jm00170a005 Phosphatidylinositol 4-kinase, PI4K 2
1895305 10.1021/jm00113a029 Adenosine A2 receptor 2
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
19150600 10.1016/j.bmc.2008.12.050 Escherichia coli 1
19150600 10.1016/j.bmc.2008.12.050 Bacillus subtilis 1
19150600 10.1016/j.bmc.2008.12.050 Candida albicans 1
17417631 10.1038/nchembio873 Unchecked 1
19734910 10.1038/nchembio.215 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine