Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000961 2
Target name Tax id
Histidine kinase 5811.0
Adenosine A2 receptor 5811.0
Adenosine kinase 5811.0
Phosphoglycerate kinase 5811.0
391.815
Chemical Representations
InChI InChI=1S/C17H18ClN5O4/c18-10-4-2-1-3-9(10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1
InChI Key AIFYZXYYAFRRQV-LSCFUAHRSA-N
SMILES OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4Cl)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C17H18ClN5O4
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 0.703 Computed by RDKit
Heavy Atom Count 27 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 9 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 125.550 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Phosphoglycerate kinase IC50 nM Inhibition of Trypanosoma brucei phosphoglycerate kinase (PGK); inactive at 4 mM CHEMBL1133593
Adenosine A2 receptor MPR = 1.2 Molar potency ratio (MPR) against adenosine A2 receptor of canine coronary artery CHEMBL1123294
ADMET k' = 3.12 Index of hydrophobicity (k') CHEMBL1123294
Adenosine A2 receptor pka = 3.06 Acidic dissociation constant(pKa) against A2 adenosine receptor of coronary artery CHEMBL1123294
Amaranthus Activity = 113.0 % Cytokinin activity in Amaranthus cotyledons assessed as dark induction of betacyanin synthesis at 0.01 mmol/L relative to 6-Benzylaminopurine CHEMBL1143049
Triticum aestivum Activity = 119.0 % Cytokinin activity in wheat assessed as retention of chlorophyll in excised wheat leaves at 0.1 mmol/L relative to 6-Benzylaminopurine by senescence assay CHEMBL1143049
Nicotiana tabacum Activity = 93.0 % Cytokinin activity in tobacco assessed as stimulation of callus growth at at 1 umol/L relative to 6-Benzylaminopurine CHEMBL1143049
Histidine kinase Activity = 0.02 % Activation of Arabidopsis thaliana AHK3 cytokinin receptor relative to trans-zeatin CHEMBL1143049
Histidine kinase Activity = 0.04 % Activation of Arabidopsis thaliana CRE1/AHK4 cytokinin receptor relative to trans-zeatin CHEMBL1143049
HOS IC50 > 166700.0 nM Antitumor activity against human HOS cells after 72 hrs by Calcein AM assay CHEMBL1143049
K562 IC50 = 64000.0 nM Antitumor activity against human K562 cells after 72 hrs by Calcein AM assay CHEMBL1143049
NON-PROTEIN TARGET IC50 > 166700.0 nM Antitumor activity against human MCF cells after 72 hrs by Calcein AM assay CHEMBL1143049
CCRF-CEM IC50 = 14500.0 nM Antitumor activity against human CEM cells after 72 hrs by Calcein AM assay CHEMBL1143049
HL-60 IC50 = 1600.0 nM Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay CHEMBL1143049
B16 IC50 > 166700.0 nM Antitumor activity against mouse B16 cells after 72 hrs by Calcein AM assay CHEMBL1143049
ADMET IC50 > 166700.0 nM Cytotoxicity against mouse NIH 3T3 cells after 72 hrs by Calcein AM assay CHEMBL1143049
G-361 IC50 Antitumor activity against human G361 cells after 72 hrs by Calcein AM assay CHEMBL1143049
Adenosine kinase IC50 = 10592.54 nM Inhibition of Toxoplasma gondii adenosine kinase CHEMBL3045254
Adenosine kinase IC50 = 10600.0 nM Inhibition of Toxoplasma gondii adenosine kinase CHEMBL3045254