Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000956 2
Target name Tax id
Kinesin-1 heavy chain
S-adenosylmethionine synthetase gamma form
Kinesin-like protein KIF3C
Kinesin-like protein KIF23
Casein kinase II alpha
S-adenosylmethionine synthetase (MAT 1 and MAT 2)
Heat shock protein HSP 90-alpha
Kinesin-like protein KIFC3
Sensor protein kinase WalK
Kinesin-like protein 1
Centromere-associated protein E
Serine/threonine-protein kinase B-raf
Glycerol kinase
Chromosome-associated kinesin KIF4A
506.198
Chemical Representations
InChI InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChI Key PVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O
Molecular Formula C10H17N6O12P3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -2.056 Computed by RDKit
Heavy Atom Count 31 Computed by RDKit
Ring Count 3 Computed by RDKit
Hydrogen Bond Acceptor Count 13 Computed by RDKit
Hydrogen Bond Donor Count 8 Computed by RDKit
Rotatable Bond Count 8 Computed by RDKit
Topological Polar Surface Area 281.930 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
S-adenosylmethionine synthetase gamma form Ki = 5500.0 nM Inhibitory constant against rat kidney Methionine adenosyltransferase II CHEMBL1123521
S-adenosylmethionine synthetase (MAT 1 and MAT 2) Ki = 4000.0 nM Inhibitory constant against rat Methionine adenosyltransferase was reported CHEMBL1123521
S-adenosylmethionine synthetase gamma form Inhibition potency = 25.5 Inhibitory potency against rat Methionine adenosyltransferase II CHEMBL1123521
S-adenosylmethionine synthetase (MAT 1 and MAT 2) Inhibition potency = 35.0 Inhibitory potency against rat Methionine adenosyltransferase was reported CHEMBL1123521
S-adenosylmethionine synthetase (MAT 1 and MAT 2) Inhibition potency T/II = 1.4 Relative inhibitory potency T/II in rat methionine adenosyltransferase CHEMBL1123521
Glycerol kinase Ki = 900000.0 nM Tested for its binding affinity against glycerol kinase (ATP competitive inhibition) CHEMBL1130575
No relevant target pKa = 7.7 pKa value was evaluated CHEMBL1130575
Unchecked Ki Inhibition of macrolide 2'-phosphotransferase 1 by PK/LDH-coupled assay CHEMBL1255466
Unchecked Ki = 14200.0 nM Inhibition of APH(3')-3a by PK/LDH-coupled assay CHEMBL1255466
Unchecked Ki = 263000.0 nM Inhibition of aminoglycoside 3'-phosphotransferase 1B by PK/LDH-coupled assay CHEMBL1255466
No relevant target pKa = 7.7 Conversion of compound to its pyrophosphate assessed as acid dissociation constant (second deprotonation) CHEMBL3217618
Serine/threonine-protein kinase B-raf Ratio = 0.83 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as SPQKPIVR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.91 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as VFLPNK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.89 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as 7VVPAR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.76 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as DSLKK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 1.0 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as SIPIPQPFRPADEDHR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.98 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as GDGGSTTGLSATPPASLPGSLTNVK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.71 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as DSSDDWEIPDGQITVGQR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.83 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as IGSGSFGTVYK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.67 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as WHGDVAVK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.46 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as NEVGVLR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.55 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as LIDIAR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.72 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as QTAQGMDYLHAK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.37 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as SIIHRDLK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 1.03 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as SNNIFLHEDLTVK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.79 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as IGDFGLATVK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.62 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as DQIIFMVGR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.82 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as GYLSPDLSK accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 0.95 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as SASEPSLNR accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Serine/threonine-protein kinase B-raf Ratio = 1.14 Binding affinity to recombinant human full-length wild type B-Raf (unknown origin) assessed as TPIQAGGYGAFPVH accessible protease cleavage peptide level by LC-MS/MS analysis relative to control CHEMBL3414549
Centromere-associated protein E Inhibition > 30.0 % Inhibition of porcine brain microtubule-stimulated human recombinant GST-tagged CENP-E ATPase activity at 1 mM by microplate reader in presence of Mg2+ ATP relative to control CHEMBL3751740
Chromosome-associated kinesin KIF4A Inhibition > 30.0 % Inhibition of porcine brain microtubule-stimulated human recombinant GST-tagged Kif4A ATPase activity at 1 mM by microplate reader in presence of Mg2+ ATP relative to control CHEMBL3751740
Kinesin-like protein 1 Inhibition > 30.0 % Inhibition of porcine brain microtubule-stimulated human recombinant GST-tagged Eg5 ATPase activity at 1 mM by microplate reader in presence of Mg2+ ATP relative to control CHEMBL3751740
Kinesin-1 heavy chain Inhibition > 30.0 % Inhibition of porcine brain microtubule-stimulated human recombinant GST-tagged Kif5B ATPase activity at 1 mM by microplate reader in presence of Mg2+ ATP relative to control CHEMBL3751740
Kinesin-like protein KIF3C Inhibition > 30.0 % Inhibition of porcine brain microtubule-stimulated human recombinant GST-tagged KIF3C ATPase activity at 1 mM by microplate reader in presence of Mg2+ ATP relative to control CHEMBL3751740
Kinesin-like protein KIFC3 Inhibition > 30.0 % Inhibition of porcine brain microtubule-stimulated human recombinant GST-tagged KIFC3 ATPase activity at 1 mM by microplate reader in presence of Mg2+ ATP relative to control CHEMBL3751740
Kinesin-like protein KIF23 Inhibition > 30.0 % Inhibition of porcine brain microtubule-stimulated human recombinant GST-tagged MKLP1 ATPase activity at 1 mM by microplate reader in presence of Mg2+ ATP relative to control CHEMBL3751740
Heat shock protein HSP 90-alpha Activity Binding affinity to 1H/13C-Ile HSP90alpha CTD (unknown origin) at 2.5 mM by Methyl-TROSY 15N HSQC spectrum analysis CHEMBL4257528
Unchecked IC50 = 48170.0 nM Inhibition of Thermotoga maritima HK853 autophosphorylation using compound at non-aggregating concentration after 30 mins in presence of [gamma-33P]-ATP by phosphorescence-based assay CHEMBL4270516
Sensor protein kinase WalK IC50 = 228000.0 nM Inhibition of Streptococcus pneumoniae VicK autophosphorylation using compound at non-aggregating concentration after 30 mins in presence of [gamma-33P]-ATP by phosphorescence-based assay CHEMBL4270516
Casein kinase II alpha Activity Binding affinity to CK2alpha (unknown origin) at 500 uM by STD-based NMR spectroscopy CHEMBL4411337
Unchecked Inhibition % Inhibition of recombinant human RAD51/p53 (unknown origin) interaction at 200 uM measured by ELISA assay CHEMBL5113497