Compound Info
NAs Base Info
ID Cluster Name Target MolWt
Compound Structure
NAs.005055 7
Target name Tax id
Thioredoxin glutathione reductase 9606.0
Parathyroid hormone receptor 9606.0
Microtubule-associated protein tau 9606.0
Beta-lactamase AmpC 9606.0
Tyrosyl-DNA phosphodiesterase 1 9606.0
Vitamin D receptor 9606.0
Menin/Histone-lysine N-methyltransferase MLL 9606.0
Lysine-specific demethylase 4A 9606.0
MAP kinase ERK2 9606.0
Bromodomain adjacent to zinc finger domain protein 2B 9606.0
Thioredoxin reductase 1 9606.0
cytoplasmic 9606.0
DNA polymerase iota 9606.0
Dengue virus type 2 NS3 protein 9606.0
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 9606.0
Werner syndrome ATP-dependent helicase 9606.0
Histone-lysine N-methyltransferase MLL 9606.0
Serine/threonine-protein kinase PLK1 9606.0
428.372
Chemical Representations
InChI InChI=1S/C21H17FN2O7/c1-29-13-8-7-12-14(17(13)30-2)20(27)31-16(12)15-18(25)23-21(28)24(19(15)26)9-10-3-5-11(22)6-4-10/h3-8,16,26H,9H2,1-2H3,(H,23,25,28)
InChI Key WWYXQYASDFTHRC-UHFFFAOYSA-N
SMILES COc1ccc2c(c1OC)C(=O)OC2c1c(O)n(Cc2ccc(F)cc2)c(=O)[nH]c1=O
Molecular Formula C21H17FN2O7
Functional Fragments
Base Ribose Phosphate
Base Structure
Match
No Image Available
Match
Calculated Properties
logP 1.707 Computed by RDKit
Heavy Atom Count 31 Computed by RDKit
Ring Count 4 Computed by RDKit
Hydrogen Bond Acceptor Count 8 Computed by RDKit
Hydrogen Bond Donor Count 2 Computed by RDKit
Rotatable Bond Count 5 Computed by RDKit
Topological Polar Surface Area 119.850 Computed by RDKit
Activity Data
Target Activity type Relation Value Unit Assay Source
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency = 39810.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) CHEMBL1201862
Histone-lysine N-methyltransferase MLL Potency = 12589.3 nM PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] CHEMBL1201862
Microtubule-associated protein tau Potency = 15848.9 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] CHEMBL1201862
Thioredoxin glutathione reductase Potency = 1000.0 nM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] CHEMBL1201862
MAP kinase ERK2 Potency = 50118.7 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) CHEMBL1201862
Menin/Histone-lysine N-methyltransferase MLL Potency = 17782.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) CHEMBL1201862
Beta-lactamase AmpC Potency = 631.0 nM PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] CHEMBL1201862
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency = 12589.3 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) CHEMBL1201862
Lysine-specific demethylase 4A Potency 79432.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] CHEMBL1201862
Bromodomain adjacent to zinc finger domain protein 2B Potency 79432.8 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] CHEMBL1201862
Vitamin D receptor Potency 89125.1 nM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] CHEMBL1201862
Plasmodium falciparum Potency 18526.0 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
Thioredoxin reductase 1, cytoplasmic Potency 2511.9 nM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] CHEMBL1201862
DNA polymerase iota Potency 17782.8 nM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] CHEMBL1201862
Dengue virus type 2 NS3 protein IC50 69740.0 nM PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742] CHEMBL1201862
Unchecked Potency 25217.2 nM PubChem BioAssay. qHTS Fluorescence Polarization (FP) Assay for Inhibitors of MLL CXXC domain - DNA interaction: Fluorescein FP. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 96802.3 nM PubChem BioAssay. qHTS Fluorescence Polarization (FP) Assay for Inhibitors of MLL CXXC domain - DNA interaction: HTRF Assay. (Class of assay: confirmatory) CHEMBL1201862
Werner syndrome ATP-dependent helicase Potency 35481.3 nM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) CHEMBL1201862
Unchecked Potency 112641.3 nM PubChem BioAssay. qHTS Fluorescence Polarization (FP) Assay for Inhibitors of MLL CXXC domain - DNA interaction: Texas Red FP. (Class of assay: confirmatory) CHEMBL1201862
Tyrosyl-DNA phosphodiesterase 1 Potency 5173.5 nM PubChem BioAssay. qHTS for Inhibitors of human tyrosyl-DNA phosphodiesterase 1 (TDP1): qHTS in cells in presence of CPT. (Class of assay: confirmatory) CHEMBL1201862
Parathyroid hormone receptor Potency 3981.1 nM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) CHEMBL1201862
Serine/threonine-protein kinase PLK1 Potency 26679.5 nM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) CHEMBL1201862