Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.005761 7
Target name Tax id
DNA polymerase kappa
DNA polymerase iota
Genome polyprotein
DNA polymerase eta
Guanine nucleotide-binding protein G(s)
subunit alpha
306.234
Chemical Representations
InChI InChI=1S/C12H10N4O6/c17-9-2-1-7(5-8(9)16(21)22)13-11(19)6-15-4-3-10(18)14-12(15)20/h1-5,17H,6H2,(H,13,19)(H,14,18,20)
InChI Key HIYZMSMAHUDEIQ-UHFFFAOYSA-N
SMILES O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(O)c([N+](=O)[O-])c1
Molecular Formula C12H10N4O6
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP -0.211 Computed by RDKit
Heavy Atom Count 22 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 7 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 147.330 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Genome polyprotein IC50 = 29030.0 nM Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site CHEMBL1156914
Genome polyprotein IC50 > 100000.0 nM Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100 CHEMBL1156914
DNA polymerase iota Potency 44668.4 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
DNA polymerase eta Potency 19952.6 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] CHEMBL1201862
DNA polymerase kappa Potency 100000.0 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 11220.2 nM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 1000.0 nM PubChem BioAssay. qHTS for Inhibitors of AMA1-RON; Towards Development of Antimalarial Drug Lead: Primary Screen. (Class of assay: confirmatory) CHEMBL1201862