Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000124 2
Target name Tax id
Adenosine A2 receptor
Adenosine A2a receptor
Adenosine A2b receptor
Phosphatidylinositol 4-kinase
PI4K
ATPase family AAA domain-containing protein 5
Adenosine receptors; A1 & A2
Histone-lysine N-methyltransferase
H3 lysine-9 specific 3
Adenosine A1 receptor
6-phospho-1-fructokinase
Adenosine A3 receptor
203.249
Chemical Representations
InChI InChI=1S/C10H13N5/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-7/h5-7H,1-4H2,(H2,11,12,13)
InChI Key KTJWHJNBTXITCB-UHFFFAOYSA-N
SMILES Nc1ncnc2c1ncn2C1CCCC1
Molecular Formula C10H13N5
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP 1.524 Computed by RDKit
Heavy Atom Count 15 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 5 Computed by RDKit
Hydrogen Bond Donor Count 1 Computed by RDKit
Rotatable Bond Count 1 Computed by RDKit
Topological Polar Surface Area 69.620 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Phosphatidylinositol 4-kinase, PI4K IC50 = 8700.0 nM Inhibitory activity (IC50) against human phosphatidylinositol 4-kinase at the ATP binding site CHEMBL1124860
Phosphatidylinositol 4-kinase, PI4K Ki = 6000.0 nM Binding affinity (Ki) against human phosphatidylinositol 4-kinase CHEMBL1124860
Adenosine A1 receptor Ki = 1800.0 nM Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand CHEMBL1125213
Adenosine A2 receptor Ki = 8200.0 nM Binding affinity against adenosine A2 receptor in rat striatum by using [3H]NECA as a radioligand CHEMBL1125213
Adenosine A2 receptor Ki = 3400.0 nM Tested for inhibition of rat PC12 adenylate cyclase stimulation by using NECA as a radioligand CHEMBL1125213
ADMET k' = 1.94 Hydrophobicity index CHEMBL1125213
Adenosine receptors; A1 & A2 Selectivity ratio = 4.6 It is the ratio of Ki value of A1 receptor to that of A2 receptor. CHEMBL1125213
Adenosine A1 receptor Ki = 10000.0 nM Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells CHEMBL1153377
Adenosine A2a receptor Ki = 1800.0 nM Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells CHEMBL1153377
Adenosine A2b receptor Ki > 30000.0 nM Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity CHEMBL1153377
Adenosine A3 receptor Ki = 13000.0 nM Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells CHEMBL1153377
Staphylococcus aureus MIC = 50.0 ug.mL-1 Antibacterial activity against Staphylococcus aureus ATCC 25923 after 18 to 24 hrs by tube dilution method CHEMBL1136859
Staphylococcus aureus MIC = 50.0 ug.mL-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus 431300 after 18 to 24 hrs by tube dilution method CHEMBL1136859
Staphylococcus aureus MIC = 50.0 ug.mL-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus isolate after 18 to 24 hrs by tube dilution method CHEMBL1136859
Escherichia coli MIC = 50.0 ug.mL-1 Antibacterial activity against Escherichia coli 25922 after 18 to 24 hrs by tube dilution method CHEMBL1136859
Bacillus subtilis MIC = 25.0 ug.mL-1 Antibacterial activity against Bacillus subtilis 6633 after 18 to 24 hrs by tube dilution method CHEMBL1136859
Candida albicans MIC = 12.5 ug.mL-1 Antifungal activity against Candida albicans 10145 after 2 to 5 days by tube dilution method CHEMBL1136859
Unchecked Inhibition % Inhibition of neurosphere proliferation of mouse neural precursor cells by MTT assay CHEMBL1255231
Plasmodium falciparum IC50 = 7943.28 nM Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR green assay CHEMBL1255382
ATPase family AAA domain-containing protein 5 Potency 2310.0 nM PUBCHEM_BIOASSAY: Validation screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493143, AID504466] CHEMBL1201862
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 29934.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] CHEMBL1201862
6-phospho-1-fructokinase Potency 12.0 nM PUBCHEM_BIOASSAY: qHTS Validation Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] CHEMBL1201862
Unchecked Potency 6309.6 nM PUBCHEM_BIOASSAY: qHTS for inhibitors of binding or entry into cells for Marburg Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249, AID540278] CHEMBL1201862