Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.003779 0 RTP
Target name Tax id
NS3
Cyclic GMP-AMP synthase
484.144
Chemical Representations
InChI InChI=1S/C8H15N4O14P3/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(24-8)1-23-28(19,20)26-29(21,22)25-27(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H,19,20)(H,21,22)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1
InChI Key MMJOCKKLRMRSEQ-AFCXAGJDSA-N
SMILES NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)n1
Molecular Formula C8H15N4O14P3
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Match
Calculated Properties
logP -2.660 Computed by RDKit
Heavy Atom Count 29 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 13 Computed by RDKit
Hydrogen Bond Donor Count 7 Computed by RDKit
Rotatable Bond Count 9 Computed by RDKit
Topological Polar Surface Area 283.310 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
NS3 IC50 = 180000.0 nM Inhibitory concentration against hepatitis C virus helicase CHEMBL1145280
Unchecked Kcat/Km = 8.4 10^-6 microM/s Ratio of kcat/Km of Poliovirus RNA dependent RNA polymerase incorporation into sym/sub-C primer relative to control CHEMBL1140696
Unchecked Km = 69000.0 nM Incorporation of Poliovirus RNA dependent RNA polymerase into sym/sub-C primer CHEMBL1140696
Unchecked Kcat = 5.8 10^-4/s Incorporation of Poliovirus RNA dependent RNA polymerase into sym/sub-C primer CHEMBL1140696
Unchecked Km = 34000.0 nM Incorporation of Poliovirus RNA dependent RNA polymerase into sym/sub-U primer CHEMBL1140696
Unchecked Kcat = 3.7 10^-4/s Incorporation of Poliovirus RNA dependent RNA polymerase into sym/sub-U primer CHEMBL1140696
Unchecked Kcat/Km = 11.0 10^-6 microM/s Ratio of kcat/Km of Poliovirus RNA dependent RNA polymerase incorporation into sym/sub-U primer CHEMBL1140696
Unchecked Kd = 496000.0 nM Binding affinity to Poliovirus RNA-dependent RNA polymerase CHEMBL1269004
Cyclic GMP-AMP synthase Drug metabolism = 16.0 % Substrate activity at recombinant full-length human CGAS expressed in Escherichia coli BL21 (DE3) assessed as cyclic dinucleotide formation by measuring reaction conversion at 1 mM incubated for 16 hrs in presence of GTP by HPLC-UV analysis CHEMBL4334523
Cyclic GMP-AMP synthase Drug metabolism = 45.0 % Substrate activity at recombinant full-length mouse CGAS expressed in Escherichia coli BL21 (DE3) assessed as cyclic dinucleotide formation by measuring reaction conversion at 1 mM incubated for 16 hrs in presence of GTP by HPLC-UV analysis CHEMBL4334523
Unchecked Drug metabolism = 23.0 % Substrate activity at recombinant full-length chicken CGAS expressed in Escherichia coli BL21 (DE3) assessed as cyclic dinucleotide formation by measuring reaction conversion at 1 mM incubated for 16 hrs in presence of GTP by HPLC-UV analysis CHEMBL4334523
Cyclic GMP-AMP synthase Drug metabolism Substrate activity at recombinant full-length human CGAS expressed in Escherichia coli BL21 (DE3) assessed as cyclic dinucleotide formation by measuring reaction conversion at 1 mM incubated for 16 hrs in presence of ATP by HPLC-UV analysis CHEMBL4334523
Cyclic GMP-AMP synthase Drug metabolism Substrate activity at recombinant full-length mouse CGAS expressed in Escherichia coli BL21 (DE3) assessed as cyclic dinucleotide formation by measuring reaction conversion at 1 mM incubated for 16 hrs in presence of ATP by HPLC-UV analysis CHEMBL4334523
Unchecked Drug metabolism Substrate activity at recombinant full-length chicken CGAS expressed in Escherichia coli BL21 (DE3) assessed as cyclic dinucleotide formation by measuring reaction conversion at 1 mM incubated for 16 hrs in presence of ATP by HPLC-UV analysis CHEMBL4334523