Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.001805 7
Target name Tax id
Chromobox protein homolog 1 9606.0
Cruzipain 9606.0
Microtubule-associated protein tau 9606.0
Cellular tumor antigen p53 9606.0
DNA polymerase beta 9606.0
290.279
Chemical Representations
InChI InChI=1S/C13H14N4O4/c1-2-21-9-5-3-8(4-6-9)15-13(20)16-10-7-14-12(19)17-11(10)18/h3-7H,2H2,1H3,(H2,15,16,20)(H2,14,17,18,19)
InChI Key HNJZOGFNIKJSGL-UHFFFAOYSA-N
SMILES CCOc1ccc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1
Molecular Formula C13H14N4O4
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
 No Image Available
Unmatch
Calculated Properties
logP 1.106 Computed by RDKit
Heavy Atom Count 21 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 4 Computed by RDKit
Hydrogen Bond Donor Count 4 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 116.080 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Cruzipain Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] CHEMBL1201862
Microtubule-associated protein tau Potency = 25118.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Cellular tumor antigen p53 Potency = 8.9 nM PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) CHEMBL1201862
DNA polymerase beta Potency = 89125.1 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) CHEMBL1201862
Chromobox protein homolog 1 Potency 100000.0 nM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] CHEMBL1201862