Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000197 2
Target name Tax id
Adenosine kinase 5811.0
393.350
Chemical Representations
InChI InChI=1S/C17H17F2N5O4/c18-9-2-1-8(10(19)3-9)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5H2,(H,20,21,22)/t11-,13-,14-,17-/m1/s1
InChI Key YMMKPOCQTLPIRC-LSCFUAHRSA-N
SMILES OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(F)cc4F)ncnc32)[C@H](O)[C@@H]1O
Molecular Formula C17H17F2N5O4
Functional Fragments
Base Ribose Phosphate
Base Structure
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Calculated Properties
logP 0.328 Computed by RDKit
Heavy Atom Count 28 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
Amaranthus Activity = 88.0 % Cytokinin activity in Amaranthus cotyledons assessed as dark induction of betacyanin synthesis at 0.1 mmol/L relative to 6-Benzylaminopurine CHEMBL1143049
Triticum aestivum Activity = 171.0 % 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 = 96.0 % Cytokinin activity in tobacco assessed as stimulation of callus growth at at 1 umol/L relative to 6-Benzylaminopurine CHEMBL1143049
HOS IC50 > 166700.0 nM Antitumor activity against human HOS cells after 72 hrs by Calcein AM assay CHEMBL1143049
K562 IC50 = 9600.0 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 = 7100.0 nM Antitumor activity against human CEM cells after 72 hrs by Calcein AM assay CHEMBL1143049
HL-60 IC50 = 3400.0 nM Antitumor activity against human HL60 cells after 72 hrs by Calcein AM assay CHEMBL1143049
G-361 IC50 > 166700.0 nM Antitumor activity against human G361 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
Adenosine kinase IC50 = 8203.52 nM Inhibition of Toxoplasma gondii adenosine kinase CHEMBL3045254
Adenosine kinase IC50 = 8200.0 nM Inhibition of Toxoplasma gondii adenosine kinase CHEMBL3045254