Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.000635 7
Target name Tax id
Chromobox protein homolog 1 9606.0
Adenosine A2a receptor 9606.0
Guanine nucleotide-binding protein G(s) 9606.0
subunit alpha 9606.0
DNA-(apurinic or apyrimidinic site) lyase 9606.0
Flap endonuclease 1 9606.0
DNA polymerase eta 9606.0
Serine/threonine-protein kinase PLK1 9606.0
Glutaminase kidney isoform 9606.0
mitochondrial 9606.0
239.260
Chemical Representations
InChI InChI=1S/C8H9N5O2S/c9-6-5-7(11-3-10-6)13-8(12-5)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13)
InChI Key NCFCRBQEUIJUNG-UHFFFAOYSA-N
SMILES Nc1ncnc2[nH]c(SCCC(=O)O)nc12
Molecular Formula C8H9N5O2S
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
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Calculated Properties
logP 0.502 Computed by RDKit
Heavy Atom Count 16 Computed by RDKit
Ring Count 2 Computed by RDKit
Hydrogen Bond Acceptor Count 6 Computed by RDKit
Hydrogen Bond Donor Count 3 Computed by RDKit
Rotatable Bond Count 4 Computed by RDKit
Topological Polar Surface Area 117.780 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
DNA-(apurinic or apyrimidinic site) lyase IC50 = 20000.0 nM Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells CHEMBL1139343
Adenosine A2a receptor Ki > 100000.0 nM Inhibition of human adenosine 2A receptor CHEMBL1156885
Adenosine A2a receptor Inhibition = -6.0 % Inhibition of human adenosine 2A receptor at 1 mM CHEMBL1156885
Plasmodium falciparum Potency 11689.1 nM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] 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
Flap endonuclease 1 Potency 89125.1 nM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] CHEMBL1201862
DNA polymerase eta Potency 89125.1 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] CHEMBL1201862
Plasmodium falciparum Potency 18526.0 nM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] CHEMBL1201862
Glutaminase kidney isoform, mitochondrial Potency 4466.8 nM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) CHEMBL1201862
Guanine nucleotide-binding protein G(s), subunit alpha Potency 3162.3 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 25929.0 nM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-IDH1KD cell line. (Class of assay: confirmatory) CHEMBL1201862
Serine/threonine-protein kinase PLK1 Potency 8436.8 nM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) CHEMBL1201862
DNA-(apurinic or apyrimidinic site) lyase Potency 70.8 nM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) CHEMBL1201862